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ASINEX-ZINC00933169

 MMsINC code: MMs00225742
Type: Neutral
Formula: C25H29ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)CCc1ccccc
1
InChI:   InChI=1/C25H29ClN2O4S2/c1-3-20(2)27-33(29,30)24-13-15-25(16-14-24)34(31,32)28(18-17-21-7-5-4-6-8-21)19-22-9-11-23(26)12-10-22/h4-16,20,27H,3,17-19H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.102 g/mol  logS: -6.32417  SlogP: 5.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536017  Sterimol/B1: 2.9888  Sterimol/B2: 5.29704  Sterimol/B3: 7.22229
  Sterimol/B4: 7.64035  Sterimol/L: 19.8769 
 
 Surface and Volume Properties
  Accessible surface: 776.139  Positive charged surface: 390.581  Negative charged surface: 385.558  Volume: 473.25
  Hydrophobic surface: 613.579  Hydrophilic surface: 162.56
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.