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ASINEX-ZINC01327479

 MMsINC code: MMs00235838
Type: Neutral
Formula: C19H19ClN2O2S2
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2sc3c(n2)cccc3)c(cc1)C
InChI:   InChI=1/C19H19ClN2O2S2/c1-13-6-7-15(20)12-18(13)26(23,24)22-10-8-14(9-11-22)19-21-16-4-2-3-5-17(16)25-19/h2-7,12,14H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.958 g/mol  logS: -4.96644  SlogP: 4.82642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13097  Sterimol/B1: 2.36172  Sterimol/B2: 4.9831  Sterimol/B3: 5.31887
  Sterimol/B4: 6.89199  Sterimol/L: 15.9675 
 
 Surface and Volume Properties
  Accessible surface: 601.152  Positive charged surface: 299.512  Negative charged surface: 301.639  Volume: 350.25
  Hydrophobic surface: 525.373  Hydrophilic surface: 75.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.