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ASINEX-ZINC00129527

 MMsINC code: MMs00079961
Type: Neutral
Formula: C9H8FN3S2
SMILES:   s1nc(SCc2ccc(F)cc2)nc1N
InChI:   InChI=1/C9H8FN3S2/c10-7-3-1-6(2-4-7)5-14-9-12-8(11)15-13-9/h1-4H,5H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.314 g/mol  logS: -4.72999  SlogP: 2.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462323  Sterimol/B1: 2.42202  Sterimol/B2: 3.13884  Sterimol/B3: 3.58166
  Sterimol/B4: 4.81762  Sterimol/L: 15.1632 
 
 Surface and Volume Properties
  Accessible surface: 431.628  Positive charged surface: 258.513  Negative charged surface: 173.114  Volume: 199.125
  Hydrophobic surface: 271.112  Hydrophilic surface: 160.516
 
 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.