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PUBCHEM-ZINC06869258

 MMsINC code: MMs03883434
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c(ccc1C(=O)N1CCc2c1cccc2)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H21N3OS/c1-2-14-25-19-10-6-4-8-17(19)24-22(25)20-11-12-21(28-20)23(27)26-15-13-16-7-3-5-9-18(16)26/h3-12H,2,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=98.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.73657  SlogP: 5.64407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289493  Sterimol/B1: 2.29027  Sterimol/B2: 2.51217  Sterimol/B3: 4.49379
  Sterimol/B4: 8.38324  Sterimol/L: 19.503 
 
 Surface and Volume Properties
  Accessible surface: 631.438  Positive charged surface: 368.986  Negative charged surface: 262.452  Volume: 374.75
  Hydrophobic surface: 557.578  Hydrophilic surface: 73.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.