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ENAMINE-ZINC02636041

 MMsINC code: MMs01265660
Type: Neutral
Formula: C23H22N2O6S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1OC
InChI:   InChI=1/C23H22N2O6S2/c1-3-31-23(27)17-11-13-32-22(17)24-21(26)18-14-16(8-9-20(18)30-2)33(28,29)25-12-10-15-6-4-5-7-19(15)25/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.569 g/mol  logS: -6.00049  SlogP: 3.93707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981105  Sterimol/B1: 3.69931  Sterimol/B2: 4.21107  Sterimol/B3: 4.89638
  Sterimol/B4: 9.81428  Sterimol/L: 14.8858 
 
 Surface and Volume Properties
  Accessible surface: 723.334  Positive charged surface: 433.666  Negative charged surface: 289.668  Volume: 421.25
  Hydrophobic surface: 595.217  Hydrophilic surface: 128.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.