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PUBCHEM-ZINC03009748

 MMsINC code: MMs02979370
Type: Neutral
Formula: C14H12F3N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H12F3N3OS2/c15-14(16,17)10-4-1-3-9(7-10)8-22-13-19-20-6-2-5-11(21)18-12(20)23-13/h1,3-4,7H,2,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6564 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: 0.0505729  Sterimol/B1: 2.43725  Sterimol/B2: 2.99086  Sterimol/B3: 5.06925
  Sterimol/B4: 6.20269  Sterimol/L: 17.2366 
 
 Surface and Volume Properties
  Accessible surface: 554.62  Positive charged surface: 243.488  Negative charged surface: 311.132  Volume: 287
  Hydrophobic surface: 275.267  Hydrophilic surface: 279.353
 
 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.