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ANALYTICONDISCOVERY-ZINC04235725

 MMsINC code: MMs00031526
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC2C3OCC(OC(=O)Nc4ccc(cc4)C(C)C)C3OC2)cc1
InChI:   InChI=1/C22H25ClN2O6S/c1-13(2)14-3-7-16(8-4-14)24-22(26)31-19-12-30-20-18(11-29-21(19)20)25-32(27,28)17-9-5-15(23)6-10-17/h3-10,13,18-21,25H,11-12H2,1-2H3,(H,24,26)/t18-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=94.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -6.11772  SlogP: 3.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457101  Sterimol/B1: 2.97792  Sterimol/B2: 4.98188  Sterimol/B3: 5.32789
  Sterimol/B4: 6.3975  Sterimol/L: 21.0139 
 
 Surface and Volume Properties
  Accessible surface: 755.946  Positive charged surface: 445.632  Negative charged surface: 310.315  Volume: 417.125
  Hydrophobic surface: 566.03  Hydrophilic surface: 189.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.