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ENAMINE-ZINC02621478

 MMsINC code: MMs01255666
Type: Tautomer
Formula: C24H26N2O6S2
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N3CCOCC3)cc2)\C(=O)N/C/1=C
/C(=O)C(C)(C)C
InChI:   InChI=1/C24H26N2O6S2/c1-24(2,3)21(27)15-22-25-23(28)20(33-22)14-17-6-9-19(32-17)16-4-7-18(8-5-16)34(29,30)26-10-12-31-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,25,28)/b20-14-,22-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.612 g/mol  logS: -6.57053  SlogP: 3.628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438411  Sterimol/B1: 2.5399  Sterimol/B2: 3.44633  Sterimol/B3: 3.96308
  Sterimol/B4: 11.5739  Sterimol/L: 17.807 
 
 Surface and Volume Properties
  Accessible surface: 775.179  Positive charged surface: 478.137  Negative charged surface: 297.042  Volume: 448.375
  Hydrophobic surface: 542.547  Hydrophilic surface: 232.632
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01255665
ENAMINE-ZINC02621478