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ASINEX-ZINC00143951

 MMsINC code: MMs00082125
Type: Neutral
Formula: C14H14N2O3S
SMILES:   s1c(cnc1NC(=O)c1ccccc1)CC(OCC)=O
InChI:   InChI=1/C14H14N2O3S/c1-2-19-12(17)8-11-9-15-14(20-11)16-13(18)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=50.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.74957  SlogP: 2.50097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329176  Sterimol/B1: 2.58811  Sterimol/B2: 3.43574  Sterimol/B3: 4.374
  Sterimol/B4: 4.59078  Sterimol/L: 18.9559 
 
 Surface and Volume Properties
  Accessible surface: 544.082  Positive charged surface: 335.201  Negative charged surface: 208.881  Volume: 264.125
  Hydrophobic surface: 420.296  Hydrophilic surface: 123.786
 
 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.