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NIH-ZINC05092576

 MMsINC code: MMs02536583
Type: Neutral
Formula: C19H24N2O4S
SMILES:   S(=O)(=O)(NC(=O)C12CC3CC(C1)CC(C2)C3)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H24N2O4S/c1-12(22)20-16-2-4-17(5-3-16)26(24,25)21-18(23)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,22)(H,21,23)/t13-,14+,15-,19-

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Potential Energy
Epot(MMFF94)=38.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -5.41738  SlogP: 2.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922916  Sterimol/B1: 2.79276  Sterimol/B2: 3.57088  Sterimol/B3: 4.13404
  Sterimol/B4: 7.18964  Sterimol/L: 17.1613 
 
 Surface and Volume Properties
  Accessible surface: 597  Positive charged surface: 385.003  Negative charged surface: 211.997  Volume: 335
  Hydrophobic surface: 460.913  Hydrophilic surface: 136.087
 
 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.