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CHEMBRIDGE-ZINC02784263

 MMsINC code: MMs00716579
Type: Ionized
Formula: C10H7N2O3S-
SMILES:   S\1CC(=O)N/C/1=N/c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -3.49558  SlogP: -0.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105363  Sterimol/B1: 2.43229  Sterimol/B2: 3.1061  Sterimol/B3: 3.60362
  Sterimol/B4: 4.84701  Sterimol/L: 13.8113 
 
 Surface and Volume Properties
  Accessible surface: 415.482  Positive charged surface: 203.492  Negative charged surface: 211.99  Volume: 197.125
  Hydrophobic surface: 189.487  Hydrophilic surface: 225.995
 
 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:


MMs00716578
CHEMBRIDGE-ZINC02784263