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ASINEX-ZINC00916224

 MMsINC code: MMs00218563
Type: Neutral
Formula: C20H18ClN3O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2cccnc2)cc1
InChI:   InChI=1/C20H18ClN3O4S/c1-28-18-8-10-19(11-9-18)29(26,27)24(17-6-4-15(21)5-7-17)14-20(25)23-16-3-2-12-22-13-16/h2-13H,14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=114.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.9 g/mol  logS: -4.64526  SlogP: 3.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703038  Sterimol/B1: 3.00564  Sterimol/B2: 3.43738  Sterimol/B3: 4.84476
  Sterimol/B4: 10.6284  Sterimol/L: 18.4783 
 
 Surface and Volume Properties
  Accessible surface: 667.781  Positive charged surface: 392.952  Negative charged surface: 274.829  Volume: 374.5
  Hydrophobic surface: 560.065  Hydrophilic surface: 107.716
 
 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.