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ENAMINE-ZINC03431129

 MMsINC code: MMs01437659
Type: Neutral
Formula: C25H22N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1ccc(OCC)
cc1
InChI:   InChI=1/C25H22N2O6S/c1-2-32-17-11-13-18(14-12-17)34(30,31)27-23-10-6-4-8-20(23)25(29)33-16-24(28)21-15-26-22-9-5-3-7-19(21)22/h3-15,26-27H,2,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.525 g/mol  logS: -6.19519  SlogP: 4.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117415  Sterimol/B1: 2.05194  Sterimol/B2: 4.57259  Sterimol/B3: 6.04807
  Sterimol/B4: 9.85366  Sterimol/L: 19.3846 
 
 Surface and Volume Properties
  Accessible surface: 761.115  Positive charged surface: 421.506  Negative charged surface: 334.022  Volume: 427.5
  Hydrophobic surface: 555.899  Hydrophilic surface: 205.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.