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IFLAB-ZINC04183383

 MMsINC code: MMs02026443
Type: Neutral
Formula: C10H8FN3S
SMILES:   s1ccnc1N\N=C/c1ccccc1F
InChI:   InChI=1/C10H8FN3S/c11-9-4-2-1-3-8(9)7-13-14-10-12-5-6-15-10/h1-7H,(H,12,14)/b13-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.259 g/mol  logS: -2.77326  SlogP: 2.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267931  Sterimol/B1: 2.25449  Sterimol/B2: 2.47051  Sterimol/B3: 3.07068
  Sterimol/B4: 5.97119  Sterimol/L: 13.697 
 
 Surface and Volume Properties
  Accessible surface: 410.703  Positive charged surface: 221.126  Negative charged surface: 189.577  Volume: 193.875
  Hydrophobic surface: 341.834  Hydrophilic surface: 68.869
 
 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.