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ASINEX-ZINC04188110

 MMsINC code: MMs00316294
Type: Neutral
Formula: C14H14FN3O4S
SMILES:   S(CC(=O)NCC(OCC)=O)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C14H14FN3O4S/c1-2-21-12(20)7-16-11(19)8-23-14-18-17-13(22-14)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=53.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -6.17798  SlogP: 1.6471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00462831  Sterimol/B1: 2.37453  Sterimol/B2: 2.37654  Sterimol/B3: 3.63049
  Sterimol/B4: 4.21238  Sterimol/L: 22.6321 
 
 Surface and Volume Properties
  Accessible surface: 600.983  Positive charged surface: 338.283  Negative charged surface: 262.7  Volume: 291.375
  Hydrophobic surface: 372.124  Hydrophilic surface: 228.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.