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IBS-ZINC06662072

 MMsINC code: MMs01962438
Type: Neutral
Formula: C16H11FN4O2S
SMILES:   S1c2n(N=C1\C=C\c1occc1)c(nn2)COc1ccc(F)cc1
InChI:   InChI=1/C16H11FN4O2S/c17-11-3-5-13(6-4-11)23-10-14-18-19-16-21(14)20-15(24-16)8-7-12-2-1-9-22-12/h1-9H,10H2/b8-7+

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Potential Energy
Epot(MMFF94)=76.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.354 g/mol  logS: -5.61803  SlogP: 3.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037112  Sterimol/B1: 3.41716  Sterimol/B2: 3.6115  Sterimol/B3: 3.90643
  Sterimol/B4: 7.43187  Sterimol/L: 18.5897 
 
 Surface and Volume Properties
  Accessible surface: 586.034  Positive charged surface: 256.974  Negative charged surface: 329.06  Volume: 292.125
  Hydrophobic surface: 475.943  Hydrophilic surface: 110.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.