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IBS-ZINC02361671

 MMsINC code: MMs01843387
Type: Ionized
Formula: C17H13ClN3O3S-
SMILES:   Clc1cc(-c2oc(cc2)\C=C(\Sc2nc([nH]n2)C)/C(=O)[O-])c(cc1)C
InChI:   InChI=1/C17H14ClN3O3S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(22)23)25-17-19-10(2)20-21-17/h3-8H,1-2H3,(H,22,23)(H,19,20,21)/p-1/b15-8+

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Potential Energy
Epot(MMFF94)=51.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.828 g/mol  logS: -7.54933  SlogP: 3.21804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103308  Sterimol/B1: 2.59397  Sterimol/B2: 3.52857  Sterimol/B3: 6.53551
  Sterimol/B4: 6.8709  Sterimol/L: 16.7946 
 
 Surface and Volume Properties
  Accessible surface: 599.37  Positive charged surface: 267.462  Negative charged surface: 331.907  Volume: 323.75
  Hydrophobic surface: 475.716  Hydrophilic surface: 123.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01843386
IBS-ZINC02361671