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ENAMINE-ZINC02654722

 MMsINC code: MMs01277989
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C24H24N2O6S/c1-17(18-9-4-3-5-10-18)25-23(27)16-32-24(28)19-11-8-12-20(15-19)33(29,30)26-21-13-6-7-14-22(21)31-2/h3-15,17,26H,16H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8703 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: 0.0748043  Sterimol/B1: 2.47702  Sterimol/B2: 4.88001  Sterimol/B3: 6.07161
  Sterimol/B4: 6.94376  Sterimol/L: 20.4167 
 
 Surface and Volume Properties
  Accessible surface: 760.576  Positive charged surface: 451.299  Negative charged surface: 309.277  Volume: 423.5
  Hydrophobic surface: 585.17  Hydrophilic surface: 175.406
 
 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.