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ENAMINE-ZINC03520410

 MMsINC code: MMs01488483
Type: Neutral
Formula: C25H25NO7S
SMILES:   S(Oc1ccccc1C(OCC(=O)NCc1ccccc1OC)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H25NO7S/c1-17-12-13-18(2)23(14-17)34(29,30)33-22-11-7-5-9-20(22)25(28)32-16-24(27)26-15-19-8-4-6-10-21(19)31-3/h4-14H,15-16H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.541 g/mol  logS: -6.48918  SlogP: 3.81934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488407  Sterimol/B1: 2.80165  Sterimol/B2: 4.05188  Sterimol/B3: 5.98692
  Sterimol/B4: 6.34904  Sterimol/L: 21.8548 
 
 Surface and Volume Properties
  Accessible surface: 780.904  Positive charged surface: 475.471  Negative charged surface: 305.433  Volume: 437.125
  Hydrophobic surface: 651.307  Hydrophilic surface: 129.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.