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PUBCHEM-ZINC03130373

 MMsINC code: MMs02998427
Type: Neutral
Formula: C11H16N2O3S
SMILES:   S(CC(OCC)=O)c1nc(cc(OCC)n1)C
InChI:   InChI=1/C11H16N2O3S/c1-4-15-9-6-8(3)12-11(13-9)17-7-10(14)16-5-2/h6H,4-5,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=8.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -3.6485  SlogP: 1.83892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203372  Sterimol/B1: 2.00585  Sterimol/B2: 2.37505  Sterimol/B3: 2.51259
  Sterimol/B4: 8.93427  Sterimol/L: 15.78 
 
 Surface and Volume Properties
  Accessible surface: 516.937  Positive charged surface: 345.941  Negative charged surface: 170.996  Volume: 241.375
  Hydrophobic surface: 351.827  Hydrophilic surface: 165.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.