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CHEMBRIDGE-ZINC00444935

 MMsINC code: MMs00617206
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C18H16N2OS/c1-13-7-9-15(10-8-13)17(21)20-18-19-12-16(22-18)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=65.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.25601  SlogP: 4.29459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503075  Sterimol/B1: 3.53677  Sterimol/B2: 3.70985  Sterimol/B3: 4.41598
  Sterimol/B4: 4.78734  Sterimol/L: 17.9374 
 
 Surface and Volume Properties
  Accessible surface: 572.231  Positive charged surface: 323.205  Negative charged surface: 249.026  Volume: 299
  Hydrophobic surface: 509.452  Hydrophilic surface: 62.779
 
 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.