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ASINEX-ZINC04434753

 MMsINC code: MMs00335640
Type: Ionized
Formula: C15H12N3O3S-
SMILES:   S(Cc1oc(cc1)C(=O)[O-])c1[nH]nc(n1)Cc1ccccc1
InChI:   InChI=1/C15H13N3O3S/c19-14(20)12-7-6-11(21-12)9-22-15-16-13(17-18-15)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,20)(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -5.14351  SlogP: 1.91067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042547  Sterimol/B1: 2.86439  Sterimol/B2: 2.92772  Sterimol/B3: 4.19637
  Sterimol/B4: 6.04421  Sterimol/L: 18.0692 
 
 Surface and Volume Properties
  Accessible surface: 564.432  Positive charged surface: 288.277  Negative charged surface: 276.155  Volume: 279.375
  Hydrophobic surface: 346.597  Hydrophilic surface: 217.835
 
 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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Parent related molecule:


MMs00335639
ASINEX-ZINC04434753