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CHEMDIV-ZINC06818983

 MMsINC code: MMs01042492
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H22N2O4S2/c1-2-24-16-9-7-15(8-10-16)19-18(21)14-5-3-11-20(13-14)26(22,23)17-6-4-12-25-17/h4,6-10,12,14H,2-3,5,11,13H2,1H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6149 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: 0.0647251  Sterimol/B1: 4.29984  Sterimol/B2: 4.31503  Sterimol/B3: 4.97061
  Sterimol/B4: 5.24391  Sterimol/L: 19.2866 
 
 Surface and Volume Properties
  Accessible surface: 642.629  Positive charged surface: 377.33  Negative charged surface: 265.299  Volume: 353.125
  Hydrophobic surface: 521.085  Hydrophilic surface: 121.544
 
 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.