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ASINEX-ZINC00808521

 MMsINC code: MMs00174185
Type: Neutral
Formula: C20H18ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(cc2)C)cc1
InChI:   InChI=1/C20H18ClNO5S2/c1-14-3-10-19(28(23,24)18-11-4-15(21)5-12-18)13-20(14)29(25,26)22-16-6-8-17(27-2)9-7-16/h3-13,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.951 g/mol  logS: -5.95641  SlogP: 4.29062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223452  Sterimol/B1: 3.13823  Sterimol/B2: 5.46613  Sterimol/B3: 5.94868
  Sterimol/B4: 6.35316  Sterimol/L: 14.3283 
 
 Surface and Volume Properties
  Accessible surface: 599.508  Positive charged surface: 279.438  Negative charged surface: 320.07  Volume: 379.375
  Hydrophobic surface: 458.909  Hydrophilic surface: 140.599
 
 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.