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PUBCHEM-ZINC05331328

 MMsINC code: MMs03241714
Type: Neutral
Formula: C7H6N2O2S
SMILES:   S=CNc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-5H,(H,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -3.50844  SlogP: 1.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367013  Sterimol/B1: 2.19759  Sterimol/B2: 2.56355  Sterimol/B3: 3.84466
  Sterimol/B4: 5.88968  Sterimol/L: 11.2641 
 
 Surface and Volume Properties
  Accessible surface: 342.195  Positive charged surface: 146.464  Negative charged surface: 195.731  Volume: 152.75
  Hydrophobic surface: 155.948  Hydrophilic surface: 186.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.