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ASINEX-ZINC00832110

 MMsINC code: MMs00185689
Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)c(OC)cc1
InChI:   InChI=1/C22H22ClN3O4S/c1-16-3-6-19(7-4-16)31(28,29)26(20-13-18(23)5-8-21(20)30-2)15-22(27)25-14-17-9-11-24-12-10-17/h3-13H,14-15H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -5.06322  SlogP: 3.83012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893175  Sterimol/B1: 2.38832  Sterimol/B2: 3.57983  Sterimol/B3: 5.26302
  Sterimol/B4: 10.7587  Sterimol/L: 17.4452 
 
 Surface and Volume Properties
  Accessible surface: 708.232  Positive charged surface: 425.613  Negative charged surface: 282.618  Volume: 410
  Hydrophobic surface: 601.931  Hydrophilic surface: 106.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.