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IFLAB-ZINC00429760

 MMsINC code: MMs01978872
Type: Neutral
Formula: C14H9F2N3OS
SMILES:   s1c2c(nc1NNC(=O)c1cc(F)ccc1)c(F)ccc2
InChI:   InChI=1/C14H9F2N3OS/c15-9-4-1-3-8(7-9)13(20)18-19-14-17-12-10(16)5-2-6-11(12)21-14/h1-7H,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=66.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.308 g/mol  logS: -4.92897  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.37046e-07  Sterimol/B1: 2.17722  Sterimol/B2: 2.19278  Sterimol/B3: 3.89962
  Sterimol/B4: 4.85717  Sterimol/L: 16.8272 
 
 Surface and Volume Properties
  Accessible surface: 503.827  Positive charged surface: 224.112  Negative charged surface: 279.715  Volume: 254
  Hydrophobic surface: 404.214  Hydrophilic surface: 99.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.