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ASINEX-ZINC05001102

 MMsINC code: MMs00430231
Type: Neutral
Formula: C16H18N2OS
SMILES:   s1c(cnc1NC(=O)C1CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C16H18N2OS/c1-2-11-3-5-12(6-4-11)9-14-10-17-16(20-14)18-15(19)13-7-8-13/h3-6,10,13H,2,7-9H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=48.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.31219  SlogP: 3.64474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617039  Sterimol/B1: 2.80615  Sterimol/B2: 3.57148  Sterimol/B3: 3.80322
  Sterimol/B4: 5.88036  Sterimol/L: 18.1608 
 
 Surface and Volume Properties
  Accessible surface: 554.787  Positive charged surface: 354.515  Negative charged surface: 200.273  Volume: 285.25
  Hydrophobic surface: 423.185  Hydrophilic surface: 131.602
 
 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.