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CHEMBRIDGE-ZINC02621782

 MMsINC code: MMs00712751
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)CCc1ccccc1)C
InChI:   InChI=1/C13H14N2OS/c1-10-9-14-13(17-10)15-12(16)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=34.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.08302  SlogP: 3.02279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398782  Sterimol/B1: 3.48024  Sterimol/B2: 3.61741  Sterimol/B3: 3.62035
  Sterimol/B4: 3.66459  Sterimol/L: 17.1877 
 
 Surface and Volume Properties
  Accessible surface: 492.89  Positive charged surface: 295.38  Negative charged surface: 197.511  Volume: 240.25
  Hydrophobic surface: 424.877  Hydrophilic surface: 68.013
 
 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.