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IFLAB-ZINC04271813

 MMsINC code: MMs02032918
Type: Neutral
Formula: C16H14FN5O2S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)C=C(N)N1c1ccc(F)cc1)C
InChI:   InChI=1/C16H14FN5O2S2/c1-9-7-25-15(19-9)20-14(24)8-26-16-21-13(23)6-12(18)22(16)11-4-2-10(17)3-5-11/h2-7H,8,18H2,1H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=62.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.5546  SlogP: 2.46522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314422  Sterimol/B1: 3.6225  Sterimol/B2: 3.62264  Sterimol/B3: 6.16757
  Sterimol/B4: 6.30237  Sterimol/L: 17.7461 
 
 Surface and Volume Properties
  Accessible surface: 619.042  Positive charged surface: 339.433  Negative charged surface: 279.609  Volume: 327.25
  Hydrophobic surface: 409.867  Hydrophilic surface: 209.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.