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ENAMINE-ZINC02627406

 MMsINC code: MMs01259778
Type: Neutral
Formula: C16H12N2O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H12N2O2S/c1-10(19)11-2-5-13(6-3-11)18-16(20)12-4-7-14-15(8-12)21-9-17-14/h2-9H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=78.0567 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: 0.0120263  Sterimol/B1: 2.52309  Sterimol/B2: 2.89191  Sterimol/B3: 3.62755
  Sterimol/B4: 4.25241  Sterimol/L: 18.6352 
 
 Surface and Volume Properties
  Accessible surface: 518.27  Positive charged surface: 271.474  Negative charged surface: 246.797  Volume: 267.25
  Hydrophobic surface: 381.546  Hydrophilic surface: 136.724
 
 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.