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ENAMINE-ZINC03329877

 MMsINC code: MMs01375975
Type: Neutral
Formula: C20H22FN3O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NNC(=O)c2cc(OC)cc(OC)c2)c(F)cc1
InChI:   InChI=1/C20H22FN3O7S/c1-29-14-9-13(10-15(11-14)30-2)19(25)22-23-20(26)17-12-16(3-4-18(17)21)32(27,28)24-5-7-31-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.474 g/mol  logS: -4.18418  SlogP: 0.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230794  Sterimol/B1: 2.63545  Sterimol/B2: 3.46578  Sterimol/B3: 3.66385
  Sterimol/B4: 8.9226  Sterimol/L: 19.685 
 
 Surface and Volume Properties
  Accessible surface: 720.905  Positive charged surface: 478.475  Negative charged surface: 242.43  Volume: 392
  Hydrophobic surface: 539.299  Hydrophilic surface: 181.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.