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PUBCHEM-ZINC00611565

 MMsINC code: MMs02712830
Type: Neutral
Formula: C19H22N2OS
SMILES:   S=C(Nc1ccccc1C(CC)C)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H22N2OS/c1-4-13(2)17-7-5-6-8-18(17)21-19(23)20-16-11-9-15(10-12-16)14(3)22/h5-13H,4H2,1-3H3,(H2,20,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=151.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -6.48709  SlogP: 5.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096546  Sterimol/B1: 1.97677  Sterimol/B2: 2.49133  Sterimol/B3: 5.65537
  Sterimol/B4: 8.70533  Sterimol/L: 16.1966 
 
 Surface and Volume Properties
  Accessible surface: 597.396  Positive charged surface: 346.904  Negative charged surface: 250.492  Volume: 329
  Hydrophobic surface: 443.171  Hydrophilic surface: 154.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.