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ENAMINE-ZINC03488362

 MMsINC code: MMs01469662
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O
InChI:   InChI=1/C24H24N2O6S/c1-3-31-21-15-8-7-14-20(21)26-23(27)22(17-10-5-4-6-11-17)32-24(28)18-12-9-13-19(16-18)33(29,30)25-2/h4-16,22,25H,3H2,1-2H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.74651  SlogP: 3.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528582  Sterimol/B1: 3.64791  Sterimol/B2: 4.00728  Sterimol/B3: 5.45153
  Sterimol/B4: 8.48724  Sterimol/L: 19.3212 
 
 Surface and Volume Properties
  Accessible surface: 766.875  Positive charged surface: 461.327  Negative charged surface: 305.548  Volume: 428.75
  Hydrophobic surface: 596.651  Hydrophilic surface: 170.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.