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PUBCHEM-ZINC06363840

 MMsINC code: MMs03688011
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(\C(=N/c1ccccc1)\NC#N)CC(OC(C)(C)C)=O
InChI:   InChI=1/C14H17N3O2S/c1-14(2,3)19-12(18)9-20-13(16-10-15)17-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=35.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.55271  SlogP: 2.81968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552415  Sterimol/B1: 2.45888  Sterimol/B2: 4.71657  Sterimol/B3: 4.75494
  Sterimol/B4: 5.84322  Sterimol/L: 16.3304 
 
 Surface and Volume Properties
  Accessible surface: 552.833  Positive charged surface: 328.897  Negative charged surface: 223.935  Volume: 279.75
  Hydrophobic surface: 356.239  Hydrophilic surface: 196.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.