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IBS-ZINC02361673

 MMsINC code: MMs01843390
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5641 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: 0.129899  Sterimol/B1: 2.37038  Sterimol/B2: 4.48097  Sterimol/B3: 6.11863
  Sterimol/B4: 6.89603  Sterimol/L: 15.6092 
 
 Surface and Volume Properties
  Accessible surface: 607.954  Positive charged surface: 280.76  Negative charged surface: 327.194  Volume: 324
  Hydrophobic surface: 458.665  Hydrophilic surface: 149.289
 
 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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MMs01843389
IBS-ZINC02361673