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NCID-ZINC01580997

 MMsINC code: MMs02238436
Type: Ionized
Formula: C12H7N2O4S-
SMILES:   S=C1NC(=O)C(=Cc2ccccc2C(=O)[O-])C(=O)N1
InChI:   InChI=1/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-3-1-2-4-7(6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.92343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -4.29423  SlogP: -1.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160266  Sterimol/B1: 2.67945  Sterimol/B2: 3.23836  Sterimol/B3: 4.41795
  Sterimol/B4: 6.1843  Sterimol/L: 13.8963 
 
 Surface and Volume Properties
  Accessible surface: 441.902  Positive charged surface: 193.192  Negative charged surface: 248.71  Volume: 225.5
  Hydrophobic surface: 165.442  Hydrophilic surface: 276.46
 
 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:


MMs02238435
NCID-ZINC01580997