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ENAMINE-ZINC01117871

 MMsINC code: MMs01238367
Type: Neutral
Formula: C22H25ClN2O6S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C22H25ClN2O6S2/c1-2-31-22(27)19-15-5-3-4-6-17(15)32-21(19)24-20(26)14-7-8-16(23)18(13-14)33(28,29)25-9-11-30-12-10-25/h7-8,13H,2-6,9-12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=107.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.035 g/mol  logS: -6.05696  SlogP: 3.73014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474889  Sterimol/B1: 2.55201  Sterimol/B2: 2.73798  Sterimol/B3: 5.81246
  Sterimol/B4: 10.1072  Sterimol/L: 20.0319 
 
 Surface and Volume Properties
  Accessible surface: 754.984  Positive charged surface: 475.153  Negative charged surface: 279.831  Volume: 431.75
  Hydrophobic surface: 603.567  Hydrophilic surface: 151.417
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.