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ENAMINE-ZINC03211106

 MMsINC code: MMs01307615
Type: Neutral
Formula: C22H27ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C22H27ClN2O5S2/c1-4-25(5-2)32(28,29)14-11-12-17(23)16(13-14)20(26)24-21-19(22(27)30-6-3)15-9-7-8-10-18(15)31-21/h11-13H,4-10H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=81.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.052 g/mol  logS: -6.4199  SlogP: 4.73974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860008  Sterimol/B1: 2.18342  Sterimol/B2: 6.19285  Sterimol/B3: 6.63686
  Sterimol/B4: 7.45755  Sterimol/L: 19.1197 
 
 Surface and Volume Properties
  Accessible surface: 734.102  Positive charged surface: 440.95  Negative charged surface: 293.152  Volume: 436.5
  Hydrophobic surface: 579.003  Hydrophilic surface: 155.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.