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ENAMINE-ZINC03263346

 MMsINC code: MMs01338045
Type: Neutral
Formula: C22H18ClN3O5S2
SMILES:   Clc1cc(NC(=O)CSc2oc3c(n2)cc(S(=O)(=O)Nc2ccc(OC)cc2)cc3)ccc1
InChI:   InChI=1/C22H18ClN3O5S2/c1-30-17-7-5-15(6-8-17)26-33(28,29)18-9-10-20-19(12-18)25-22(31-20)32-13-21(27)24-16-4-2-3-14(23)11-16/h2-12,26H,13H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.987 g/mol  logS: -8.08097  SlogP: 5.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440442  Sterimol/B1: 2.54514  Sterimol/B2: 4.03127  Sterimol/B3: 4.50662
  Sterimol/B4: 10.0021  Sterimol/L: 21.6339 
 
 Surface and Volume Properties
  Accessible surface: 763.652  Positive charged surface: 403.418  Negative charged surface: 360.234  Volume: 420.625
  Hydrophobic surface: 548.572  Hydrophilic surface: 215.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.