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PUBCHEM-ZINC06195370

 MMsINC code: MMs03598278
Type: Neutral
Formula: C22H27N3O2S2
SMILES:   s1cccc1CN(CC1=Cc2c(NC1=O)cc(cc2)C)C(=S)NCCCOCC
InChI:   InChI=1/C22H27N3O2S2/c1-3-27-10-5-9-23-22(28)25(15-19-6-4-11-29-19)14-18-13-17-8-7-16(2)12-20(17)24-21(18)26/h4,6-8,11-13H,3,5,9-10,14-15H2,1-2H3,(H,23,28)(H,24,26)

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Potential Energy
Epot(MMFF94)=77.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.609 g/mol  logS: -6.30627  SlogP: 4.46172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059407  Sterimol/B1: 2.4101  Sterimol/B2: 3.17781  Sterimol/B3: 6.36701
  Sterimol/B4: 10.0847  Sterimol/L: 20.7581 
 
 Surface and Volume Properties
  Accessible surface: 737.297  Positive charged surface: 465.789  Negative charged surface: 271.508  Volume: 414.5
  Hydrophobic surface: 597.003  Hydrophilic surface: 140.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.