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CHEMBLOCK-ZINC00039069

 MMsINC code: MMs00487972
Type: Ionized
Formula: C14H11N2O2S-
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)[O-])C)C
InChI:   InChI=1/C14H12N2O2S/c1-8-7-9(2)15-13-10(8)11(12(19-13)14(17)18)16-5-3-4-6-16/h3-7H,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.72284  SlogP: 2.06734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535601  Sterimol/B1: 2.08783  Sterimol/B2: 2.19414  Sterimol/B3: 3.57841
  Sterimol/B4: 7.60471  Sterimol/L: 13.2995 
 
 Surface and Volume Properties
  Accessible surface: 461.126  Positive charged surface: 206.338  Negative charged surface: 250.042  Volume: 244.75
  Hydrophobic surface: 343.216  Hydrophilic surface: 117.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00487971
CHEMBLOCK-ZINC00039069