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ENAMINE-ZINC03437600

MMsINC code: MMs01441757

Type: Neutral
Formula: C25H23NO6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)
=O
InChI:   InChI=1/C25H23NO6S/c1-3-26(4-2)33(29,30)20-12-9-18(10-13-20)25(28)31-16-19-15-23(27)32-22-14-11-17-7-5-6-8-21(17)24(19)22/h5-15H,3-4,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.526 g/mol  logS: -7.40252  SlogP: 4.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349041  Sterimol/B1: 2.34964  Sterimol/B2: 4.01457  Sterimol/B3: 5.40569
  Sterimol/B4: 7.0066  Sterimol/L: 20.2524 
 
 Surface and Volume Properties
  Accessible surface: 718.644  Positive charged surface: 379.152  Negative charged surface: 330.227  Volume: 421.75
  Hydrophobic surface: 517.999  Hydrophilic surface: 200.645
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.