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PUBCHEM-ZINC06195367

 MMsINC code: MMs03598275
Type: Neutral
Formula: C22H27N3O3S2
SMILES:   s1cccc1CN(CC1=Cc2cc(OC)ccc2NC1=O)C(=S)NCCCOCC
InChI:   InChI=1/C22H27N3O3S2/c1-3-28-10-5-9-23-22(29)25(15-19-6-4-11-30-19)14-17-12-16-13-18(27-2)7-8-20(16)24-21(17)26/h4,6-8,11-13H,3,5,9-10,14-15H2,1-2H3,(H,23,29)(H,24,26)

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Potential Energy
Epot(MMFF94)=86.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.608 g/mol  logS: -5.88273  SlogP: 4.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067497  Sterimol/B1: 2.5362  Sterimol/B2: 2.77118  Sterimol/B3: 6.67447
  Sterimol/B4: 9.93795  Sterimol/L: 21.6297 
 
 Surface and Volume Properties
  Accessible surface: 740.668  Positive charged surface: 497.758  Negative charged surface: 242.91  Volume: 421.125
  Hydrophobic surface: 590.878  Hydrophilic surface: 149.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.