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ASINEX-ZINC00795755

 MMsINC code: MMs00167286
Type: Neutral
Formula: C16H15FN4O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1-c1ccc(F)cc1)C
InChI:   InChI=1/C16H15FN4O2S/c1-11-19-20-16(21(11)13-6-4-12(17)5-7-13)24-10-15(22)18-9-14-3-2-8-23-14/h2-8H,9-10H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=69.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.3037  SlogP: 2.98272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386817  Sterimol/B1: 2.47325  Sterimol/B2: 3.20273  Sterimol/B3: 3.73855
  Sterimol/B4: 7.76282  Sterimol/L: 17.7549 
 
 Surface and Volume Properties
  Accessible surface: 602.271  Positive charged surface: 311.684  Negative charged surface: 290.587  Volume: 306.75
  Hydrophobic surface: 462.979  Hydrophilic surface: 139.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.