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CHEMBRIDGE-ZINC01052567

 MMsINC code: MMs00653479
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c(cnc1NC(=O)CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C19H18N2OS/c22-18(12-11-15-7-3-1-4-8-15)21-19-20-14-17(23-19)13-16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -4.72548  SlogP: 4.30514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423756  Sterimol/B1: 3.45613  Sterimol/B2: 3.64286  Sterimol/B3: 4.03842
  Sterimol/B4: 4.60383  Sterimol/L: 19.2168 
 
 Surface and Volume Properties
  Accessible surface: 602.932  Positive charged surface: 360.958  Negative charged surface: 241.974  Volume: 317.625
  Hydrophobic surface: 535.928  Hydrophilic surface: 67.004
 
 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.