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CHEMDIV-ZINC04904645

 MMsINC code: MMs00962818
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C18H22N2O4S2/c1-2-24-16-9-4-3-8-15(16)19-18(21)14-7-5-11-20(13-14)26(22,23)17-10-6-12-25-17/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -3.94633  SlogP: 3.1862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637012  Sterimol/B1: 2.27  Sterimol/B2: 3.02068  Sterimol/B3: 5.06315
  Sterimol/B4: 8.03615  Sterimol/L: 18.4183 
 
 Surface and Volume Properties
  Accessible surface: 645.182  Positive charged surface: 379.219  Negative charged surface: 265.963  Volume: 351.625
  Hydrophobic surface: 535.182  Hydrophilic surface: 110
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.