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PUBCHEM-ZINC06196727

 MMsINC code: MMs03602056
Type: Neutral
Formula: C22H27N3O3S2
SMILES:   s1cccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=S)NCCCOC
InChI:   InChI=1/C22H27N3O3S2/c1-3-28-18-7-8-20-16(13-18)12-17(21(26)24-20)14-25(15-19-6-4-11-30-19)22(29)23-9-5-10-27-2/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)=71.446 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: 0.0470096  Sterimol/B1: 3.80807  Sterimol/B2: 4.27295  Sterimol/B3: 4.59413
  Sterimol/B4: 9.87483  Sterimol/L: 18.8039 
 
 Surface and Volume Properties
  Accessible surface: 750.575  Positive charged surface: 487.137  Negative charged surface: 263.438  Volume: 423.25
  Hydrophobic surface: 597.464  Hydrophilic surface: 153.111
 
 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.