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ENAMINE-ZINC03265418

 MMsINC code: MMs01339331
Type: Neutral
Formula: C25H20N2O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(C(OCC(=O)Nc2ccccc2Oc2ccccc2)=O)c(O)cc1
InChI:   InChI=1/C25H20N2O7S2/c28-21-13-12-17(27-36(31,32)24-11-6-14-35-24)15-19(21)25(30)33-16-23(29)26-20-9-4-5-10-22(20)34-18-7-2-1-3-8-18/h1-15,27-28H,16H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.574 g/mol  logS: -6.81065  SlogP: 4.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975388  Sterimol/B1: 3.23349  Sterimol/B2: 5.77991  Sterimol/B3: 6.09592
  Sterimol/B4: 7.21686  Sterimol/L: 20.9089 
 
 Surface and Volume Properties
  Accessible surface: 809.213  Positive charged surface: 424.51  Negative charged surface: 384.702  Volume: 449.5
  Hydrophobic surface: 606.699  Hydrophilic surface: 202.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.