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IBS-ZINC02193866

 MMsINC code: MMs01798196
Type: Neutral
Formula: C12H12FN3OS2
SMILES:   S1C(C(=O)NCc2ccc(F)cc2)=C(N)N(C)C1=S
InChI:   InChI=1/C12H12FN3OS2/c1-16-10(14)9(19-12(16)18)11(17)15-6-7-2-4-8(13)5-3-7/h2-5H,6,14H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -4.34968  SlogP: 1.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057883  Sterimol/B1: 3.61856  Sterimol/B2: 3.62013  Sterimol/B3: 4.35414
  Sterimol/B4: 5.2569  Sterimol/L: 15.3909 
 
 Surface and Volume Properties
  Accessible surface: 506.599  Positive charged surface: 267.381  Negative charged surface: 239.217  Volume: 253.875
  Hydrophobic surface: 296.1  Hydrophilic surface: 210.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.