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PUBCHEM-ZINC06103435

 MMsINC code: MMs03543860
Type: Neutral
Formula: C17H13FN4S
SMILES:   S=C1NN=C(N1\N=C\C=C/c1ccccc1)c1ccccc1F
InChI:   InChI=1/C17H13FN4S/c18-15-11-5-4-10-14(15)16-20-21-17(23)22(16)19-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,23)/b9-6-,19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -5.87041  SlogP: 3.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164415  Sterimol/B1: 2.32816  Sterimol/B2: 5.0138  Sterimol/B3: 5.38626
  Sterimol/B4: 6.42605  Sterimol/L: 14.8229 
 
 Surface and Volume Properties
  Accessible surface: 552.059  Positive charged surface: 260.562  Negative charged surface: 291.496  Volume: 297.125
  Hydrophobic surface: 411.47  Hydrophilic surface: 140.589
 
 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.