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NCID-ZINC01558268

 MMsINC code: MMs02221297
Type: Neutral
Formula: C5H5F3N2OS
SMILES:   s1ccnc1NC(O)C(F)(F)F
InChI:   InChI=1/C5H5F3N2OS/c6-5(7,8)3(11)10-4-9-1-2-12-4/h1-3,11H,(H,9,10)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.168 g/mol  logS: -1.41389  SlogP: 1.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104263  Sterimol/B1: 2.41612  Sterimol/B2: 3.33391  Sterimol/B3: 3.38392
  Sterimol/B4: 4.6172  Sterimol/L: 10.9964 
 
 Surface and Volume Properties
  Accessible surface: 341.705  Positive charged surface: 138.311  Negative charged surface: 203.394  Volume: 141
  Hydrophobic surface: 159.916  Hydrophilic surface: 181.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.