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ENAMINE-ZINC03176788

 MMsINC code: MMs01296051
Type: Neutral
Formula: C8H8FN3S
SMILES:   S=C(\N=C\c1ccc(F)cc1)NN
InChI:   InChI=1/C8H8FN3S/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-5H,10H2,(H,12,13)/b11-5+

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Potential Energy
Epot(MMFF94)=56.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.14858  SlogP: 0.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281903  Sterimol/B1: 2.30627  Sterimol/B2: 2.35973  Sterimol/B3: 3.61719
  Sterimol/B4: 5.3253  Sterimol/L: 12.1686 
 
 Surface and Volume Properties
  Accessible surface: 384.707  Positive charged surface: 194.155  Negative charged surface: 190.553  Volume: 175.125
  Hydrophobic surface: 199.88  Hydrophilic surface: 184.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01296052
ENAMINE-ZINC03176788