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OAKWOOD-ZINC02528161

 MMsINC code: MMs02544422
Type: Neutral
Formula: C13H8N2O2S2
SMILES:   S(c1ccc(N=C=S)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -6.20396  SlogP: 4.4803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977425  Sterimol/B1: 2.52069  Sterimol/B2: 4.06255  Sterimol/B3: 5.2355
  Sterimol/B4: 5.2541  Sterimol/L: 15.8509 
 
 Surface and Volume Properties
  Accessible surface: 488.283  Positive charged surface: 172.237  Negative charged surface: 316.046  Volume: 247.25
  Hydrophobic surface: 252.699  Hydrophilic surface: 235.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.