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ASINEX-ZINC00317370

 MMsINC code: MMs00117419
Type: Neutral
Formula: C17H13NOS
SMILES:   s1cccc1C1CC(=O)Nc2c1c1c(cc2)cccc1
InChI:   InChI=1/C17H13NOS/c19-16-10-13(15-6-3-9-20-15)17-12-5-2-1-4-11(12)7-8-14(17)18-16/h1-9,13H,10H2,(H,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -4.97977  SlogP: 4.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226129  Sterimol/B1: 3.35848  Sterimol/B2: 4.09153  Sterimol/B3: 4.33162
  Sterimol/B4: 6.44244  Sterimol/L: 11.5998 
 
 Surface and Volume Properties
  Accessible surface: 473.771  Positive charged surface: 233.289  Negative charged surface: 230.544  Volume: 260.25
  Hydrophobic surface: 411.661  Hydrophilic surface: 62.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.