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ENAMINE-ZINC04918594

 MMsINC code: MMs01564068
Type: Neutral
Formula: C16H12N2O2S
SMILES:   S(c1ccc(OCC#N)cc1)c1ccc(OCC#N)cc1
InChI:   InChI=1/C16H12N2O2S/c17-9-11-19-13-1-5-15(6-2-13)21-16-7-3-14(4-8-16)20-12-10-18/h1-8H,11-12H2

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Potential Energy
Epot(MMFF94)=75.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -5.08564  SlogP: 3.64257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525193  Sterimol/B1: 3.46717  Sterimol/B2: 4.02153  Sterimol/B3: 4.08013
  Sterimol/B4: 5.57564  Sterimol/L: 18.7406 
 
 Surface and Volume Properties
  Accessible surface: 552.91  Positive charged surface: 298.62  Negative charged surface: 254.29  Volume: 276.75
  Hydrophobic surface: 313.498  Hydrophilic surface: 239.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.