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ENAMINE-ZINC02619437

 MMsINC code: MMs01254368
Type: Neutral
Formula: C17H13FN4O3S
SMILES:   S(CC(=O)N(CCC#N)c1ccc(F)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C17H13FN4O3S/c18-12-4-6-13(7-5-12)22(9-2-8-19)15(23)11-26-17-21-20-16(25-17)14-3-1-10-24-14/h1,3-7,10H,2,9,11H2

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Potential Energy
Epot(MMFF94)=75.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -6.98721  SlogP: 3.50768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342972  Sterimol/B1: 3.63735  Sterimol/B2: 3.68284  Sterimol/B3: 3.91338
  Sterimol/B4: 6.63295  Sterimol/L: 19.9718 
 
 Surface and Volume Properties
  Accessible surface: 619.483  Positive charged surface: 287.474  Negative charged surface: 332.009  Volume: 322.75
  Hydrophobic surface: 391.252  Hydrophilic surface: 228.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.