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ENAMINE-ZINC02629718

 MMsINC code: MMs01261394
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C16H14N2OS/c1-2-11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)20-10-17-14/h3-10H,2H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=67.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -5.02912  SlogP: 4.11097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208294  Sterimol/B1: 2.35404  Sterimol/B2: 3.44825  Sterimol/B3: 3.75857
  Sterimol/B4: 4.70978  Sterimol/L: 18.1913 
 
 Surface and Volume Properties
  Accessible surface: 520.324  Positive charged surface: 294.762  Negative charged surface: 225.563  Volume: 268
  Hydrophobic surface: 402.56  Hydrophilic surface: 117.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.