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ENAMINE-ZINC03568170

 MMsINC code: MMs01512715
Type: Neutral
Formula: C15H12N2O2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C#N)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H12N2O2S/c1-10-3-5-14(7-11(10)2)20-15-6-4-13(17(18)19)8-12(15)9-16/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=77.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -6.31914  SlogP: 4.23452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119486  Sterimol/B1: 3.38847  Sterimol/B2: 4.24131  Sterimol/B3: 5.00401
  Sterimol/B4: 6.55474  Sterimol/L: 14.6067 
 
 Surface and Volume Properties
  Accessible surface: 505.962  Positive charged surface: 224.445  Negative charged surface: 281.516  Volume: 260.875
  Hydrophobic surface: 326.938  Hydrophilic surface: 179.024
 
 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.