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PEAKDALE-ZINC01501543

 MMsINC code: MMs02612324
Type: Neutral
Formula: C22H20ClN3O4S
SMILES:   Clc1ccc(NC(=O)Nc2cc3N(S(=O)(=O)c4ccc(OC)cc4)CCc3cc2)cc1
InChI:   InChI=1/C22H20ClN3O4S/c1-30-19-8-10-20(11-9-19)31(28,29)26-13-12-15-2-5-18(14-21(15)26)25-22(27)24-17-6-3-16(23)4-7-17/h2-11,14H,12-13H2,1H3,(H2,24,25,27)

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Potential Energy
Epot(MMFF94)=100.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.938 g/mol  logS: -5.95801  SlogP: 4.74397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429513  Sterimol/B1: 2.32556  Sterimol/B2: 2.72451  Sterimol/B3: 5.42035
  Sterimol/B4: 8.77889  Sterimol/L: 21.6361 
 
 Surface and Volume Properties
  Accessible surface: 707.676  Positive charged surface: 397.779  Negative charged surface: 309.898  Volume: 397.25
  Hydrophobic surface: 582.755  Hydrophilic surface: 124.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.