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PUBCHEM-ZINC00990409

 MMsINC code: MMs02751119
Type: Neutral
Formula: C21H24Cl2N2O5S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1sc(C)c(C)c1C(OCC)=O
InChI:   InChI=1/C21H24Cl2N2O5S2/c1-4-30-21(27)18-12(2)13(3)31-20(18)24-19(26)14-10-17(16(23)11-15(14)22)32(28,29)25-8-6-5-7-9-25/h10-11H,4-9H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=92.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.47 g/mol  logS: -6.63897  SlogP: 5.27534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792903  Sterimol/B1: 2.18877  Sterimol/B2: 2.47547  Sterimol/B3: 6.38003
  Sterimol/B4: 11.1514  Sterimol/L: 18.2337 
 
 Surface and Volume Properties
  Accessible surface: 747.601  Positive charged surface: 403.744  Negative charged surface: 343.857  Volume: 431.375
  Hydrophobic surface: 625.17  Hydrophilic surface: 122.431
 
 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: 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.