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ENAMINE-ZINC03544177

 MMsINC code: MMs01499768
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)NC1CCCCC1)=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H26N2O5S/c26-22(24-20-9-5-2-6-10-20)17-30-23(27)19-11-13-21(14-12-19)25-31(28,29)16-15-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20,25H,2,5-6,9-10,17H2,(H,24,26)/b16-15+

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Potential Energy
Epot(MMFF94)=72.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -5.28877  SlogP: 3.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638971  Sterimol/B1: 2.45681  Sterimol/B2: 2.9859  Sterimol/B3: 6.07374
  Sterimol/B4: 9.3528  Sterimol/L: 19.2652 
 
 Surface and Volume Properties
  Accessible surface: 756.656  Positive charged surface: 463.97  Negative charged surface: 292.686  Volume: 411.5
  Hydrophobic surface: 587.428  Hydrophilic surface: 169.228
 
 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.