3D structure for 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide (DB07105)

57484374
  -OEChem-11101923553D

47 48  0     1  0  0  0  0  0999 V2000
    2.7525    2.9866   -1.7442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    3.0625    1.3909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -2.6841    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.9993   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.7832    0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -2.6798   -1.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -0.3780    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -2.5264    0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -0.6156    0.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -1.7316   -0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3180   -2.7633   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -2.1317   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -2.4226   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.7538    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.9256   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.5124    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.1702    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.3419   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.9643    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.3131    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.0419    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.5849    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    3.4818   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.1519    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.5681    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    3.4651   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    3.0082   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -1.1707   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -3.4852   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -3.3615    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -1.1120    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -1.9119    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.2132   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -0.8784    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.1832   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.1763    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    0.9738    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -2.4545   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -3.1241   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    2.2441    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    3.8404   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    2.2151    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    3.8104   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    0.3861    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -1.2025    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -3.0801    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -3.0320    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEEYGOJDTRVYGR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(N)=NC1=CC=C(CC(NC(=O)CSC2=CC=C(Cl)C=C2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)

> <INCHI_KEY>
IEEYGOJDTRVYGR-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5O2S

> <MOLECULAR_WEIGHT>
405.9

> <EXACT_MASS>
405.1026238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.03878835182719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(4-chlorophenyl)sulfanyl]acetamido}-3-{4-[(diaminomethylidene)amino]phenyl}propanamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1476205851454941

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.549595863726356

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.069258309981098

> <JCHEM_PKA_STRONGEST_BASIC>
10.795476486832143

> <JCHEM_POLAR_SURFACE_AREA>
136.59

> <JCHEM_REFRACTIVITY>
109.66690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide (DB07105)

Structure for 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide (DB07105)