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CHEMBRIDGE-ZINC00616186

MMsINC code: MMs00634585

Type: Neutral
Formula: C9H8FN3S
SMILES:   S=C1NN=C(N1C)c1ccccc1F
InChI:   InChI=1/C9H8FN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.248 g/mol  logS: -3.35745  SlogP: 1.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970507  Sterimol/B1: 2.23281  Sterimol/B2: 2.26274  Sterimol/B3: 3.67192
  Sterimol/B4: 5.21179  Sterimol/L: 12.7849 
 
 Surface and Volume Properties
  Accessible surface: 385.031  Positive charged surface: 196.475  Negative charged surface: 188.556  Volume: 183
  Hydrophobic surface: 244.687  Hydrophilic surface: 140.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.