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ENAMINE-ZINC03886750

 MMsINC code: MMs01528074
Type: Neutral
Formula: C7H5FN2S
SMILES:   S(C#N)c1cc(F)c(N)cc1
InChI:   InChI=1/C7H5FN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.195 g/mol  logS: -2.85547  SlogP: 1.98108  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61722e-07  Sterimol/B1: 2.18413  Sterimol/B2: 2.18587  Sterimol/B3: 2.54558
  Sterimol/B4: 5.55094  Sterimol/L: 11.0312 
 
 Surface and Volume Properties
  Accessible surface: 328.5  Positive charged surface: 148.373  Negative charged surface: 180.126  Volume: 144.625
  Hydrophobic surface: 192.067  Hydrophilic surface: 136.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.