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ASINEX-ZINC00933164

 MMsINC code: MMs00225739
Type: Neutral
Formula: C22H29ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)C1CCCC1
InChI:   InChI=1/C22H29ClN2O4S2/c1-3-17(2)24-30(26,27)21-12-14-22(15-13-21)31(28,29)25(20-6-4-5-7-20)16-18-8-10-19(23)11-9-18/h8-15,17,20,24H,3-7,16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.069 g/mol  logS: -5.45072  SlogP: 4.8167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726595  Sterimol/B1: 2.42899  Sterimol/B2: 4.96214  Sterimol/B3: 5.95602
  Sterimol/B4: 6.18274  Sterimol/L: 18.8442 
 
 Surface and Volume Properties
  Accessible surface: 693.957  Positive charged surface: 369.399  Negative charged surface: 324.558  Volume: 431
  Hydrophobic surface: 532.073  Hydrophilic surface: 161.884
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.