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ENAMINE-ZINC03426039

 MMsINC code: MMs01434505
Type: Neutral
Formula: C23H25N3O4S2
SMILES:   s1cc(nc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O4S2/c1-17-2-7-19(8-3-17)21-16-31-23(24-21)25-22(27)11-6-18-4-9-20(10-5-18)32(28,29)26-12-14-30-15-13-26/h2-5,7-10,16H,6,11-15H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=85.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.602 g/mol  logS: -5.84377  SlogP: 3.71069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215788  Sterimol/B1: 2.82848  Sterimol/B2: 3.61477  Sterimol/B3: 3.62076
  Sterimol/B4: 5.95515  Sterimol/L: 25.3458 
 
 Surface and Volume Properties
  Accessible surface: 772.873  Positive charged surface: 468.301  Negative charged surface: 304.572  Volume: 428.25
  Hydrophobic surface: 636.172  Hydrophilic surface: 136.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.