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ASINEX-ZINC00244028

 MMsINC code: MMs00098019
Type: Neutral
Formula: C16H13FN2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.357 g/mol  logS: -5.0546  SlogP: 3.88992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134363  Sterimol/B1: 2.91804  Sterimol/B2: 2.9847  Sterimol/B3: 4.29009
  Sterimol/B4: 5.40849  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 512.915  Positive charged surface: 289.468  Negative charged surface: 223.447  Volume: 271.375
  Hydrophobic surface: 418.255  Hydrophilic surface: 94.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.