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ENAMINE-ZINC02619096

 MMsINC code: MMs01254175
Type: Neutral
Formula: C9H7FN2S3
SMILES:   s1c(SCc2ccc(F)cc2)nnc1S
InChI:   InChI=1/C9H7FN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -6.02709  SlogP: 3.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292998  Sterimol/B1: 2.49285  Sterimol/B2: 2.59434  Sterimol/B3: 3.88021
  Sterimol/B4: 4.83298  Sterimol/L: 16.0307 
 
 Surface and Volume Properties
  Accessible surface: 444.762  Positive charged surface: 167.284  Negative charged surface: 277.478  Volume: 210.625
  Hydrophobic surface: 290.091  Hydrophilic surface: 154.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.