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ENAMINE-ZINC06082721

 MMsINC code: MMs01653128
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c(cnc1NC(=O)CC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C19H18N2OS/c1-14-13-20-19(23-14)21-18(22)12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13,17H,12H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=76.0169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -4.72548  SlogP: 4.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996038  Sterimol/B1: 3.25049  Sterimol/B2: 3.90516  Sterimol/B3: 4.00896
  Sterimol/B4: 6.97552  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 590.431  Positive charged surface: 348.714  Negative charged surface: 241.717  Volume: 315.875
  Hydrophobic surface: 536.603  Hydrophilic surface: 53.828
 
 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.