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CHEMBRIDGE-ZINC00615256

 MMsINC code: MMs00634292
Type: Neutral
Formula: C16H12N2O2S
SMILES:   S(C)c1ccc(cc1)\C=C(\C#N)/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H12N2O2S/c1-21-16-7-5-12(6-8-16)9-14(11-17)13-3-2-4-15(10-13)18(19)20/h2-10H,1H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -5.83075  SlogP: 4.38088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115327  Sterimol/B1: 3.78664  Sterimol/B2: 3.79151  Sterimol/B3: 4.31099
  Sterimol/B4: 7.12261  Sterimol/L: 13.903 
 
 Surface and Volume Properties
  Accessible surface: 513.217  Positive charged surface: 222.444  Negative charged surface: 290.774  Volume: 272.625
  Hydrophobic surface: 314.007  Hydrophilic surface: 199.21
 
 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.