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ENAMINE-ZINC03484975

 MMsINC code: MMs01467869
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)
=O
InChI:   InChI=1/C25H26N2O6S/c1-17-10-15-22(32-4)21(16-17)26-24(28)23(18-8-6-5-7-9-18)33-25(29)19-11-13-20(14-12-19)34(30,31)27(2)3/h5-16,23H,1-4H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.9688  SlogP: 3.88622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492397  Sterimol/B1: 2.248  Sterimol/B2: 3.91533  Sterimol/B3: 4.14384
  Sterimol/B4: 11.9533  Sterimol/L: 19.9784 
 
 Surface and Volume Properties
  Accessible surface: 791.229  Positive charged surface: 508.508  Negative charged surface: 282.721  Volume: 448.25
  Hydrophobic surface: 675.44  Hydrophilic surface: 115.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.