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PUBCHEM-ZINC01140601

 MMsINC code: MMs02777938
Type: Neutral
Formula: C22H26N2O7S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN(S(=O)(=O)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H26N2O7S2/c1-3-29-22(26)20-15-6-4-5-7-18(15)32-21(20)23-19(25)13-24(33(2,27)28)14-8-9-16-17(12-14)31-11-10-30-16/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=110.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.589 g/mol  logS: -5.30723  SlogP: 2.97944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178173  Sterimol/B1: 2.36677  Sterimol/B2: 5.50121  Sterimol/B3: 5.58927
  Sterimol/B4: 10.5327  Sterimol/L: 17.5724 
 
 Surface and Volume Properties
  Accessible surface: 758.48  Positive charged surface: 506.582  Negative charged surface: 251.897  Volume: 427.75
  Hydrophobic surface: 597.564  Hydrophilic surface: 160.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.