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ASINEX-ZINC01350895

 MMsINC code: MMs00242894
Type: Neutral
Formula: C28H28ClN3O4S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1)Cc1c
ccnc1
InChI:   InChI=1/C28H28ClN3O4S2/c1-2-31(20-23-9-4-3-5-10-23)37(33,34)26-14-16-27(17-15-26)38(35,36)32(21-24-11-8-18-30-19-24)22-25-12-6-7-13-28(25)29/h3-19H,2,20-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.134 g/mol  logS: -6.31906  SlogP: 6.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511162  Sterimol/B1: 2.32605  Sterimol/B2: 2.49345  Sterimol/B3: 5.46019
  Sterimol/B4: 9.04585  Sterimol/L: 21.7904 
 
 Surface and Volume Properties
  Accessible surface: 778.901  Positive charged surface: 446.876  Negative charged surface: 332.025  Volume: 506
  Hydrophobic surface: 647.906  Hydrophilic surface: 130.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.