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ASINEX-ZINC01327487

 MMsINC code: MMs00235842
Type: Neutral
Formula: C19H19ClN2O2S2
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2sc3c(n2)cccc3)ccc1C
InChI:   InChI=1/C19H19ClN2O2S2/c1-13-6-7-15(12-16(13)20)26(23,24)22-10-8-14(9-11-22)19-21-17-4-2-3-5-18(17)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)=46.2856 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: 0.100618  Sterimol/B1: 1.969  Sterimol/B2: 3.59326  Sterimol/B3: 4.76379
  Sterimol/B4: 8.73515  Sterimol/L: 15.9948 
 
 Surface and Volume Properties
  Accessible surface: 619.339  Positive charged surface: 321.77  Negative charged surface: 297.57  Volume: 353.75
  Hydrophobic surface: 540.84  Hydrophilic surface: 78.499
 
 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.