Mrv1909 11211903402D          

 22 23  0  0  0  0            999 V2000
   -0.6666   -0.6529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0791    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    2.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    1.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.8622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    2.0047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  1  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
 22  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07390

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)NC1=NNC(=S)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

> <INCHI_KEY>
RKWXKADYTDWZIJ-VIFPVBQESA-N

> <FORMULA>
C13H15N5O2S2

> <MOLECULAR_WEIGHT>
337.421

> <EXACT_MASS>
337.066716129

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90920883754299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.8056013933333332

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21262009772127

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.23115717939006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766262289867508

> <JCHEM_POLAR_SURFACE_AREA>
94.62

> <JCHEM_REFRACTIVITY>
89.38239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide

$$$$