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PUBCHEM-ZINC00347333

 MMsINC code: MMs02660608
Type: Neutral
Formula: C14H9NO2S
SMILES:   S1c2c(cc([N+](=O)[O-])cc2)C=Cc2c1cccc2
InChI:   InChI=1/C14H9NO2S/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)18-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.297 g/mol  logS: -5.62215  SlogP: 4.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969102  Sterimol/B1: 2.15904  Sterimol/B2: 3.93118  Sterimol/B3: 4.43072
  Sterimol/B4: 5.04842  Sterimol/L: 13.1571 
 
 Surface and Volume Properties
  Accessible surface: 435.553  Positive charged surface: 191.051  Negative charged surface: 244.502  Volume: 225.5
  Hydrophobic surface: 323.696  Hydrophilic surface: 111.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.