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CHEMBRIDGE-ZINC02841880

 MMsINC code: MMs00724717
Type: Neutral
Formula: C14H10N2O2S2
SMILES:   s1c2c(nc1SCc1cc([N+](=O)[O-])ccc1)cccc2
InChI:   InChI=1/C14H10N2O2S2/c17-16(18)11-5-3-4-10(8-11)9-19-14-15-12-6-1-2-7-13(12)20-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -6.25126  SlogP: 4.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484433  Sterimol/B1: 3.31403  Sterimol/B2: 4.37563  Sterimol/B3: 4.56121
  Sterimol/B4: 4.57072  Sterimol/L: 17.0534 
 
 Surface and Volume Properties
  Accessible surface: 512.92  Positive charged surface: 214.287  Negative charged surface: 298.633  Volume: 261.125
  Hydrophobic surface: 357.511  Hydrophilic surface: 155.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.