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ENAMINE-ZINC06473394

 MMsINC code: MMs01663735
Type: Neutral
Formula: C17H10F2N2O4S
SMILES:   S(CC(=O)c1cc(F)ccc1F)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H10F2N2O4S/c18-10-2-3-12(19)11(6-10)13(22)7-26-17-21-20-16(25-17)9-1-4-14-15(5-9)24-8-23-14/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.339 g/mol  logS: -7.61936  SlogP: 3.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336598  Sterimol/B1: 2.33341  Sterimol/B2: 2.63808  Sterimol/B3: 2.83415
  Sterimol/B4: 6.2081  Sterimol/L: 20.2552 
 
 Surface and Volume Properties
  Accessible surface: 585.483  Positive charged surface: 287.669  Negative charged surface: 297.815  Volume: 300.75
  Hydrophobic surface: 395.69  Hydrophilic surface: 189.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.