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IBS-ZINC00497131

 MMsINC code: MMs01740107
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c(cnc1NC(=O)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C18H16N2OS/c21-17(12-15-9-5-2-6-10-15)20-18-19-13-16(22-18)11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=64.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -4.84356  SlogP: 3.91504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713022  Sterimol/B1: 2.7619  Sterimol/B2: 3.00618  Sterimol/B3: 4.65083
  Sterimol/B4: 5.83741  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 580.323  Positive charged surface: 340.183  Negative charged surface: 240.14  Volume: 299.5
  Hydrophobic surface: 515.945  Hydrophilic surface: 64.378
 
 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.