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ENAMINE-ZINC04836045

MMsINC code: MMs01555766

Type: Neutral
Formula: C15H10F2N2O4S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H10F2N2O4S/c16-14(17)22-10-5-3-9(4-6-10)11(20)8-24-15-19-18-13(23-15)12-2-1-7-21-12/h1-7,14H,8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.317 g/mol  logS: -6.776  SlogP: 4.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468169  Sterimol/B1: 2.63666  Sterimol/B2: 2.63949  Sterimol/B3: 2.93154
  Sterimol/B4: 5.96852  Sterimol/L: 19.482 
 
 Surface and Volume Properties
  Accessible surface: 566.586  Positive charged surface: 244  Negative charged surface: 322.586  Volume: 283.625
  Hydrophobic surface: 323.755  Hydrophilic surface: 242.831
 
 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.