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IFLAB-ZINC01009003

 MMsINC code: MMs01982891
Type: Neutral
Formula: C5H3F3N2OS
SMILES:   s1ccnc1NC(=O)C(F)(F)F
InChI:   InChI=1/C5H3F3N2OS/c6-5(7,8)3(11)10-4-9-1-2-12-4/h1-2H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.152 g/mol  logS: -2.14133  SlogP: 2.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259931  Sterimol/B1: 2.45715  Sterimol/B2: 2.63714  Sterimol/B3: 2.63899
  Sterimol/B4: 4.61507  Sterimol/L: 10.9153 
 
 Surface and Volume Properties
  Accessible surface: 327.967  Positive charged surface: 117.506  Negative charged surface: 210.461  Volume: 134
  Hydrophobic surface: 147.007  Hydrophilic surface: 180.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.