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ASINEX-ZINC00645920

 MMsINC code: MMs00144907
Type: Neutral
Formula: C20H20ClF3N2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCC2OCCC2)cc1C(F)(F)F
InChI:   InChI=1/C20H20ClF3N2O4S/c21-18-9-8-14(11-17(18)20(22,23)24)26(31(28,29)16-6-2-1-3-7-16)13-19(27)25-12-15-5-4-10-30-15/h1-3,6-9,11,15H,4-5,10,12-13H2,(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.903 g/mol  logS: -5.78073  SlogP: 4.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509527  Sterimol/B1: 2.66452  Sterimol/B2: 2.71869  Sterimol/B3: 5.04174
  Sterimol/B4: 10.9942  Sterimol/L: 17.3566 
 
 Surface and Volume Properties
  Accessible surface: 684.989  Positive charged surface: 336.982  Negative charged surface: 348.007  Volume: 388.625
  Hydrophobic surface: 497.332  Hydrophilic surface: 187.657
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.