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OTAVA-ZINC05548905

 MMsINC code: MMs02599650
Type: Neutral
Formula: C8H8FN3S
SMILES:   S\C(=N/N=C\c1ccc(F)cc1)\N
InChI:   InChI=1/C8H8FN3S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.31041  SlogP: 1.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00189415  Sterimol/B1: 2.1058  Sterimol/B2: 2.33881  Sterimol/B3: 3.51306
  Sterimol/B4: 4.92726  Sterimol/L: 12.458 
 
 Surface and Volume Properties
  Accessible surface: 384.502  Positive charged surface: 203.342  Negative charged surface: 181.159  Volume: 170.5
  Hydrophobic surface: 222.481  Hydrophilic surface: 162.021
 
 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.