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PUBCHEM-ZINC06175073

 MMsINC code: MMs03581137
Type: Neutral
Formula: C10H10N2O2S2
SMILES:   S(CCSC)c1ccc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C10H10N2O2S2/c1-15-4-5-16-10-3-2-8(7-11)6-9(10)12(13)14/h2-3,6H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -4.53932  SlogP: 2.92158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139224  Sterimol/B1: 2.37467  Sterimol/B2: 2.3793  Sterimol/B3: 3.90195
  Sterimol/B4: 5.39804  Sterimol/L: 15.9359 
 
 Surface and Volume Properties
  Accessible surface: 456.949  Positive charged surface: 211.307  Negative charged surface: 245.642  Volume: 220
  Hydrophobic surface: 245.948  Hydrophilic surface: 211.001
 
 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.