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ASINEX-ZINC01361971

 MMsINC code: MMs00246794
Type: Neutral
Formula: C24H25ClN2O4S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1
InChI:   InChI=1/C24H25ClN2O4S2/c25-24-11-5-4-10-21(24)19-27(18-20-8-2-1-3-9-20)33(30,31)23-14-12-22(13-15-23)32(28,29)26-16-6-7-17-26/h1-5,8-15H,6-7,16-19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.059 g/mol  logS: -6.03447  SlogP: 5.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721179  Sterimol/B1: 2.32902  Sterimol/B2: 3.64662  Sterimol/B3: 5.15746
  Sterimol/B4: 10.553  Sterimol/L: 18.6574 
 
 Surface and Volume Properties
  Accessible surface: 703.949  Positive charged surface: 385.103  Negative charged surface: 318.846  Volume: 443.875
  Hydrophobic surface: 588.049  Hydrophilic surface: 115.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.