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IFLAB-ZINC04302200

 MMsINC code: MMs02037031
Type: Neutral
Formula: C17H16FN3S
SMILES:   S=C(NC)N1N=C(CC1c1ccccc1F)c1ccccc1
InChI:   InChI=1/C17H16FN3S/c1-19-17(22)21-16(13-9-5-6-10-14(13)18)11-15(20-21)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -5.11456  SlogP: 3.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113424  Sterimol/B1: 2.40204  Sterimol/B2: 3.55196  Sterimol/B3: 4.4116
  Sterimol/B4: 9.36649  Sterimol/L: 14.0219 
 
 Surface and Volume Properties
  Accessible surface: 541.096  Positive charged surface: 321.151  Negative charged surface: 219.945  Volume: 296.125
  Hydrophobic surface: 466.204  Hydrophilic surface: 74.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.