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PUBCHEM-ZINC04710039

MMsINC code: MMs03161837

Type: Neutral
Formula: C16H17F2N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1cc(F)c(F)cc1)C(OC)=O
InChI:   InChI=1/C16H17F2N3O4S/c1-24-6-5-21(8-14-20-13(9-26-14)15(22)25-2)16(23)19-10-3-4-11(17)12(18)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.391 g/mol  logS: -3.0588  SlogP: 3.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104315  Sterimol/B1: 3.03434  Sterimol/B2: 3.06028  Sterimol/B3: 4.70489
  Sterimol/B4: 9.43224  Sterimol/L: 14.8762 
 
 Surface and Volume Properties
  Accessible surface: 630.864  Positive charged surface: 406.549  Negative charged surface: 224.315  Volume: 328.125
  Hydrophobic surface: 550.455  Hydrophilic surface: 80.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.