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KEYORGANICS-ZINC03104316

MMsINC code: MMs02112131

Type: Neutral
Formula: C10H5F3N2OS3
SMILES:   S1SC(=S)N=C1NC(=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C10H5F3N2OS3/c11-10(12,13)6-3-1-2-5(4-6)7(16)14-8-15-9(17)19-18-8/h1-4H,(H,14,15,16,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.355 g/mol  logS: -7.06667  SlogP: 3.7826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00917843  Sterimol/B1: 2.33317  Sterimol/B2: 2.556  Sterimol/B3: 2.81574
  Sterimol/B4: 6.09149  Sterimol/L: 15.8749 
 
 Surface and Volume Properties
  Accessible surface: 467.359  Positive charged surface: 111.294  Negative charged surface: 356.065  Volume: 231.125
  Hydrophobic surface: 215.312  Hydrophilic surface: 252.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.