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ENAMINE-ZINC06627846

 MMsINC code: MMs01687858
Type: Neutral
Formula: C16H12N2O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C16H12N2O2S/c1-10(19)11-3-2-4-13(7-11)18-16(20)12-5-6-14-15(8-12)21-9-17-14/h2-9H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=75.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -4.35225  SlogP: 3.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153532  Sterimol/B1: 2.41644  Sterimol/B2: 2.7397  Sterimol/B3: 3.1267
  Sterimol/B4: 6.17389  Sterimol/L: 16.9619 
 
 Surface and Volume Properties
  Accessible surface: 518.7  Positive charged surface: 275.073  Negative charged surface: 243.627  Volume: 269.125
  Hydrophobic surface: 384.741  Hydrophilic surface: 133.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.