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ASINEX-ZINC00810572

 MMsINC code: MMs00175166
Type: Neutral
Formula: C14H11FN4O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C14H11FN4O2S/c15-9-4-1-2-5-10(9)16-12(20)8-22-14-17-13(18-19-14)11-6-3-7-21-11/h1-7H,8H2,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=72.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -6.15104  SlogP: 2.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834119  Sterimol/B1: 2.097  Sterimol/B2: 3.07001  Sterimol/B3: 4.32076
  Sterimol/B4: 5.63628  Sterimol/L: 18.5579 
 
 Surface and Volume Properties
  Accessible surface: 549.512  Positive charged surface: 284.841  Negative charged surface: 264.671  Volume: 271.75
  Hydrophobic surface: 376.526  Hydrophilic surface: 172.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.