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ALFAAESAR-ZINC00093459

 MMsINC code: MMs00019570
Type: Neutral
Formula: C14H10N2O2S
SMILES:   S(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(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)=70.2908 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: 0.0617868  Sterimol/B1: 3.6171  Sterimol/B2: 3.61903  Sterimol/B3: 3.9659
  Sterimol/B4: 5.72357  Sterimol/L: 16.1155 
 
 Surface and Volume Properties
  Accessible surface: 487.488  Positive charged surface: 206.613  Negative charged surface: 280.875  Volume: 246.25
  Hydrophobic surface: 309.576  Hydrophilic surface: 177.912
 
 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.