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CHEMBRIDGE-ZINC04116987

 MMsINC code: MMs00761970
Type: Ionized
Formula: C15H12N3O2S2-
SMILES:   s1c(-c2nc(sc2)Nc2ccc(cc2)C(=O)[O-])c(nc1C)C
InChI:   InChI=1/C15H13N3O2S2/c1-8-13(22-9(2)16-8)12-7-21-15(18-12)17-11-5-3-10(4-6-11)14(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=42.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -4.24571  SlogP: 2.99054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158233  Sterimol/B1: 2.28071  Sterimol/B2: 2.34128  Sterimol/B3: 3.30128
  Sterimol/B4: 6.48719  Sterimol/L: 18.8806 
 
 Surface and Volume Properties
  Accessible surface: 550.928  Positive charged surface: 274.402  Negative charged surface: 276.526  Volume: 289.625
  Hydrophobic surface: 412.495  Hydrophilic surface: 138.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00761969
CHEMBRIDGE-ZINC04116987