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ASINEX-ZINC04898320

 MMsINC code: MMs00398602
Type: Neutral
Formula: C11H11FN4OS2
SMILES:   s1nc(SCC)nc1NC(=O)Nc1cc(F)ccc1
InChI:   InChI=1/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=22.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.43559  SlogP: 3.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112612  Sterimol/B1: 2.60673  Sterimol/B2: 2.66671  Sterimol/B3: 3.76041
  Sterimol/B4: 4.28463  Sterimol/L: 17.9288 
 
 Surface and Volume Properties
  Accessible surface: 515.223  Positive charged surface: 313.1  Negative charged surface: 202.123  Volume: 248.125
  Hydrophobic surface: 338.292  Hydrophilic surface: 176.931
 
 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: no related molecules available.