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ASINEX-ZINC00800013

 MMsINC code: MMs00169643
Type: Neutral
Formula: C26H34ClN3O4S2
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N(Cc2sccc2)CC(=O)NC2CCCCC2)cc
c1C
InChI:   InChI=1/C26H34ClN3O4S2/c1-19-11-12-23(15-24(19)27)36(33,34)30-13-5-7-20(16-30)26(32)29(17-22-10-6-14-35-22)18-25(31)28-21-8-3-2-4-9-21/h6,10-12,14-15,20-21H,2-5,7-9,13,16-18H2,1H3,(H,28,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.16 g/mol  logS: -5.78692  SlogP: 4.85472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32228  Sterimol/B1: 2.10703  Sterimol/B2: 3.94769  Sterimol/B3: 9.43618
  Sterimol/B4: 11.5053  Sterimol/L: 15.9136 
 
 Surface and Volume Properties
  Accessible surface: 813.777  Positive charged surface: 477.326  Negative charged surface: 336.451  Volume: 502.125
  Hydrophobic surface: 704.804  Hydrophilic surface: 108.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.