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CHEMBLOCK-ZINC00089090

 MMsINC code: MMs00495919
Type: Neutral
Formula: C14H10N2O2S
SMILES:   S(Cc1ccccc1)c1cc([N+](=O)[O-])ccc1C#N
InChI:   InChI=1/C14H10N2O2S/c15-9-12-6-7-13(16(17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.312 g/mol  logS: -5.31534  SlogP: 4.02518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706082  Sterimol/B1: 3.61719  Sterimol/B2: 3.6178  Sterimol/B3: 5.12935
  Sterimol/B4: 6.06861  Sterimol/L: 14.5494 
 
 Surface and Volume Properties
  Accessible surface: 488.399  Positive charged surface: 206.791  Negative charged surface: 281.608  Volume: 244.875
  Hydrophobic surface: 310.628  Hydrophilic surface: 177.771
 
 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.