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IBS-ZINC06764263

 MMsINC code: MMs01971595
Type: Neutral
Formula: C14H16N2O2S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCCOC
InChI:   InChI=1/C14H16N2O2S/c1-18-8-7-15-13(17)9-12-10-19-14(16-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=57.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.44333  SlogP: 2.11517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022588  Sterimol/B1: 2.93539  Sterimol/B2: 3.44209  Sterimol/B3: 4.41267
  Sterimol/B4: 5.50032  Sterimol/L: 17.4867 
 
 Surface and Volume Properties
  Accessible surface: 541.56  Positive charged surface: 361.813  Negative charged surface: 179.747  Volume: 265.5
  Hydrophobic surface: 481.659  Hydrophilic surface: 59.901
 
 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.