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PUBCHEM-ZINC03009750

 MMsINC code: MMs02979371
Type: Neutral
Formula: C14H12F3N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H12F3N3OS2/c15-14(16,17)10-5-3-9(4-6-10)8-22-13-19-20-7-1-2-11(21)18-12(20)23-13/h3-6H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.396 g/mol  logS: -5.43899  SlogP: 4.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416317  Sterimol/B1: 2.30749  Sterimol/B2: 3.92386  Sterimol/B3: 4.22755
  Sterimol/B4: 4.44151  Sterimol/L: 17.823 
 
 Surface and Volume Properties
  Accessible surface: 554.879  Positive charged surface: 244.873  Negative charged surface: 310.006  Volume: 285.625
  Hydrophobic surface: 274.117  Hydrophilic surface: 280.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.