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ASINEX-ZINC00417087

 MMsINC code: MMs00131840
Type: Neutral
Formula: C14H13N3O2S
SMILES:   S(CC(=O)N)c1nc2cc(OCC)ccc2cc1C#N
InChI:   InChI=1/C14H13N3O2S/c1-2-19-11-4-3-9-5-10(7-15)14(17-12(9)6-11)20-8-13(16)18/h3-6H,2,8H2,1H3,(H2,16,18)

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Potential Energy
Epot(MMFF94)=53.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -4.31316  SlogP: 2.08258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998318  Sterimol/B1: 2.37487  Sterimol/B2: 2.37597  Sterimol/B3: 2.92626
  Sterimol/B4: 8.35509  Sterimol/L: 15.8989 
 
 Surface and Volume Properties
  Accessible surface: 529.416  Positive charged surface: 315.629  Negative charged surface: 208.379  Volume: 264.25
  Hydrophobic surface: 272.162  Hydrophilic surface: 257.254
 
 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.