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ENAMINE-ZINC05434848

 MMsINC code: MMs01612413
Type: Neutral
Formula: C14H17N3O3S
SMILES:   S(CC(=O)NCCOC)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C14H17N3O3S/c1-10-5-3-4-6-11(10)13-16-17-14(20-13)21-9-12(18)15-7-8-19-2/h3-6H,7-9H2,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=65.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -5.76418  SlogP: 1.89972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109136  Sterimol/B1: 2.17986  Sterimol/B2: 2.51647  Sterimol/B3: 3.28846
  Sterimol/B4: 6.54884  Sterimol/L: 19.8884 
 
 Surface and Volume Properties
  Accessible surface: 576.796  Positive charged surface: 378.228  Negative charged surface: 198.568  Volume: 284.75
  Hydrophobic surface: 430.744  Hydrophilic surface: 146.052
 
 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.