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ASINEX-ZINC01364277

 MMsINC code: MMs00247955
Type: Neutral
Formula: C18H18ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2sccc2)c(cc1)C
InChI:   InChI=1/C18H18ClN3O3S2/c1-12-6-7-14(19)10-16(12)27(23,24)22-8-2-4-13(11-22)18-20-17(21-25-18)15-5-3-9-26-15/h3,5-7,9-10,13H,2,4,8,11H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -5.87091  SlogP: 4.32822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084781  Sterimol/B1: 3.54381  Sterimol/B2: 3.71599  Sterimol/B3: 4.77453
  Sterimol/B4: 6.62889  Sterimol/L: 18.3094 
 
 Surface and Volume Properties
  Accessible surface: 621.418  Positive charged surface: 280.94  Negative charged surface: 340.478  Volume: 353.125
  Hydrophobic surface: 523.611  Hydrophilic surface: 97.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.