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ENAMINE-ZINC03244157

 MMsINC code: MMs01326571
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1cc3OCOc3cc1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O6S/c1-31-20-7-9-21(10-8-20)34(29,30)27-15-19-5-3-2-4-18(19)13-22(27)25(28)26-14-17-6-11-23-24(12-17)33-16-32-23/h2-12,22H,13-16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.19616  SlogP: 3.38867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860129  Sterimol/B1: 2.01048  Sterimol/B2: 3.33007  Sterimol/B3: 5.41286
  Sterimol/B4: 9.85916  Sterimol/L: 19.97 
 
 Surface and Volume Properties
  Accessible surface: 729.309  Positive charged surface: 473.848  Negative charged surface: 255.462  Volume: 426
  Hydrophobic surface: 587.495  Hydrophilic surface: 141.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.