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PUBCHEM-ZINC05996626

 MMsINC code: MMs03480656
Type: Neutral
Formula: C5H4ClF3N2S
SMILES:   Clc1sc(nc1C(F)(F)F)NC
InChI:   InChI=1/C5H4ClF3N2S/c1-10-4-11-2(3(6)12-4)5(7,8)9/h1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.614 g/mol  logS: -2.90773  SlogP: 3.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388409  Sterimol/B1: 2.57685  Sterimol/B2: 2.69103  Sterimol/B3: 3.63095
  Sterimol/B4: 4.45039  Sterimol/L: 10.6615 
 
 Surface and Volume Properties
  Accessible surface: 347.052  Positive charged surface: 140.11  Negative charged surface: 206.942  Volume: 147.875
  Hydrophobic surface: 192.275  Hydrophilic surface: 154.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.