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ENAMINE-ZINC02765352

 MMsINC code: MMs01287415
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c(cnc1NC(=O)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C18H16N2OS/c1-13-12-19-18(22-13)20-17(21)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,16H,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=85.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -4.84356  SlogP: 4.22212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129598  Sterimol/B1: 3.83952  Sterimol/B2: 4.14392  Sterimol/B3: 4.89132
  Sterimol/B4: 6.49873  Sterimol/L: 14.5544 
 
 Surface and Volume Properties
  Accessible surface: 559.576  Positive charged surface: 320.027  Negative charged surface: 239.55  Volume: 297.375
  Hydrophobic surface: 512.073  Hydrophilic surface: 47.503
 
 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.