Mrv1909 01172018542D          

 27 29  0  0  0  0            999 V2000
   -2.5805    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4384    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    1.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
  1  7  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 18 19  2  0  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  1  2  2  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  4  5  1  0  0  0  0
 21 23  1  0  0  0  0
  9 11  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 25 26  1  0  0  0  0
  5  6  2  0  0  0  0
 24 27  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05932

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=C(NC(=O)[C@H](C)N)C=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1

> <INCHI_KEY>
GAOHLWCIAJNSEE-JTQLQIEISA-N

> <FORMULA>
C18H19N5O3S

> <MOLECULAR_WEIGHT>
385.44

> <EXACT_MASS>
385.120860666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.940326194645655

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33851301022572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7173132405590414

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.209220484393196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.604809699926284

> <JCHEM_PKA_STRONGEST_BASIC>
8.208818936260244

> <JCHEM_POLAR_SURFACE_AREA>
122.13

> <JCHEM_REFRACTIVITY>
106.32910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05932

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Denibulin

> <SYNONYMS>
Denibulin

> <SALTS>
Denibulin hydrochloride

$$$$