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PUBCHEM-ZINC06761467

 MMsINC code: MMs03854799
Type: Neutral
Formula: C19H22N2O3S2
SMILES:   S1CCC(=O)N(CCCOc2cc(NC(=O)C)ccc2)C1c1sccc1
InChI:   InChI=1/C19H22N2O3S2/c1-14(22)20-15-5-2-6-16(13-15)24-10-4-9-21-18(23)8-12-26-19(21)17-7-3-11-25-17/h2-3,5-7,11,13,19H,4,8-10,12H2,1H3,(H,20,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -4.391  SlogP: 4.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654456  Sterimol/B1: 2.5783  Sterimol/B2: 4.5094  Sterimol/B3: 5.45372
  Sterimol/B4: 6.91883  Sterimol/L: 19.0711 
 
 Surface and Volume Properties
  Accessible surface: 658.296  Positive charged surface: 387.918  Negative charged surface: 270.378  Volume: 359.625
  Hydrophobic surface: 538.116  Hydrophilic surface: 120.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.