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ASINEX-ZINC00933759

 MMsINC code: MMs00226013
Type: Neutral
Formula: C26H29ClN2O6S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NCC2OCCC2)cc1)Cc1ccc(
OC)cc1
InChI:   InChI=1/C26H29ClN2O6S2/c1-34-23-10-6-21(7-11-23)19-29(18-20-4-8-22(27)9-5-20)37(32,33)26-14-12-25(13-15-26)36(30,31)28-17-24-3-2-16-35-24/h4-15,24,28H,2-3,16-19H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.111 g/mol  logS: -6.15191  SlogP: 4.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684006  Sterimol/B1: 2.40045  Sterimol/B2: 4.11817  Sterimol/B3: 4.92149
  Sterimol/B4: 12.478  Sterimol/L: 21.4527 
 
 Surface and Volume Properties
  Accessible surface: 817.122  Positive charged surface: 471.634  Negative charged surface: 345.488  Volume: 494.875
  Hydrophobic surface: 657.15  Hydrophilic surface: 159.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.