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CHEMDIV-ZINC04904635

 MMsINC code: MMs00962816
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-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1374 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: 0.146628  Sterimol/B1: 1.96928  Sterimol/B2: 4.5271  Sterimol/B3: 5.31527
  Sterimol/B4: 8.65794  Sterimol/L: 15.3338 
 
 Surface and Volume Properties
  Accessible surface: 633.748  Positive charged surface: 371.884  Negative charged surface: 261.864  Volume: 351.375
  Hydrophobic surface: 519.994  Hydrophilic surface: 113.754
 
 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.