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ENAMINE-ZINC03279594

MMsINC code: MMs01347200

Type: Neutral
Formula: C25H19NO6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)
=O
InChI:   InChI=1/C25H19NO6S/c1-16-13-24(27)32-23-15-19(9-10-21(16)23)31-25(28)18-6-4-7-20(14-18)33(29,30)26-12-11-17-5-2-3-8-22(17)26/h2-10,13-15H,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.494 g/mol  logS: -7.13675  SlogP: 3.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443212  Sterimol/B1: 4.14174  Sterimol/B2: 4.36896  Sterimol/B3: 5.05465
  Sterimol/B4: 5.70362  Sterimol/L: 20.6445 
 
 Surface and Volume Properties
  Accessible surface: 707.843  Positive charged surface: 374.084  Negative charged surface: 333.759  Volume: 404.25
  Hydrophobic surface: 555.518  Hydrophilic surface: 152.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.