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MAYBRIDGE-ZINC04365945

MMsINC code: MMs02171547

Type: Neutral
Formula: C10H10F3N3OS
SMILES:   S=C(Nc1cc(ccc1)C(F)(F)F)NC(OC)=N
InChI:   InChI=1/C10H10F3N3OS/c1-17-8(14)16-9(18)15-7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H3,14,15,16,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.27 g/mol  logS: -4.38459  SlogP: 2.88447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349975  Sterimol/B1: 2.96749  Sterimol/B2: 3.05091  Sterimol/B3: 3.25593
  Sterimol/B4: 4.70739  Sterimol/L: 15.4842 
 
 Surface and Volume Properties
  Accessible surface: 454.175  Positive charged surface: 234.095  Negative charged surface: 220.08  Volume: 219.625
  Hydrophobic surface: 208.31  Hydrophilic surface: 245.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.