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MAYBRIDGE-ZINC01026570

 MMsINC code: MMs02148550
Type: Neutral
Formula: C14H13F3N4O4S
SMILES:   S(=O)(=O)(NNc1nc(C(F)(F)F)c(cn1)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13F3N4O4S/c1-8-3-5-9(6-4-8)26(23,24)21-20-13-18-7-10(12(22)25-2)11(19-13)14(15,16)17/h3-7,21H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.342 g/mol  logS: -4.59637  SlogP: 2.20732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282389  Sterimol/B1: 2.69454  Sterimol/B2: 3.41905  Sterimol/B3: 3.97901
  Sterimol/B4: 6.81518  Sterimol/L: 18.3815 
 
 Surface and Volume Properties
  Accessible surface: 597.945  Positive charged surface: 330.805  Negative charged surface: 267.14  Volume: 302.25
  Hydrophobic surface: 350.077  Hydrophilic surface: 247.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.