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ENAMINE-ZINC03311110

 MMsINC code: MMs01363974
Type: Neutral
Formula: C28H25FN2O7S2
SMILES:   s1cc(-c2cc(OC)c(OC)cc2)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)Nc2c
cc(F)cc2)ccc1
InChI:   InChI=1/C28H25FN2O7S2/c1-4-38-28(33)25-22(17-8-13-23(36-2)24(15-17)37-3)16-39-27(25)30-26(32)18-6-5-7-21(14-18)40(34,35)31-20-11-9-19(29)10-12-20/h5-16,31H,4H2,1-3H3,(H,30,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.645 g/mol  logS: -8.51278  SlogP: 5.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734388  Sterimol/B1: 2.12842  Sterimol/B2: 2.56385  Sterimol/B3: 7.73858
  Sterimol/B4: 8.29187  Sterimol/L: 22.8185 
 
 Surface and Volume Properties
  Accessible surface: 872.398  Positive charged surface: 518.504  Negative charged surface: 353.894  Volume: 504.625
  Hydrophobic surface: 690.484  Hydrophilic surface: 181.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.