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PUBCHEM-ZINC00570618

 MMsINC code: MMs02706582
Type: Neutral
Formula: C10H7FN2S
SMILES:   s1ccnc1\N=C\c1ccc(F)cc1
InChI:   InChI=1/C10H7FN2S/c11-9-3-1-8(2-4-9)7-13-10-12-5-6-14-10/h1-7H/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.244 g/mol  logS: -3.07597  SlogP: 3.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3667e-07  Sterimol/B1: 2.1773  Sterimol/B2: 2.1927  Sterimol/B3: 2.50402
  Sterimol/B4: 5.12707  Sterimol/L: 13.9466 
 
 Surface and Volume Properties
  Accessible surface: 393.498  Positive charged surface: 203.158  Negative charged surface: 190.34  Volume: 183.625
  Hydrophobic surface: 342.648  Hydrophilic surface: 50.85
 
 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.