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PUBCHEM-ZINC06088950

 MMsINC code: MMs03534851
Type: Neutral
Formula: C20H18ClNO4S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Nc3ccccc3C)c(cc2)C)cc1
InChI:   InChI=1/C20H18ClNO4S2/c1-14-5-3-4-6-19(14)22-28(25,26)20-13-18(10-7-15(20)2)27(23,24)17-11-8-16(21)9-12-17/h3-13,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.952 g/mol  logS: -6.0665  SlogP: 4.59044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233465  Sterimol/B1: 2.54197  Sterimol/B2: 4.15077  Sterimol/B3: 6.19554
  Sterimol/B4: 6.72963  Sterimol/L: 13.361 
 
 Surface and Volume Properties
  Accessible surface: 592.29  Positive charged surface: 250.056  Negative charged surface: 342.234  Volume: 370.5
  Hydrophobic surface: 467.95  Hydrophilic surface: 124.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.