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PUBCHEM-ZINC04761860

 MMsINC code: MMs03167528
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)N)C
InChI:   InChI=1/C13H18N2O3S/c1-19-8-7-11(12(14)16)15-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,14,16)(H,15,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -3.08004  SlogP: 1.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503851  Sterimol/B1: 2.16057  Sterimol/B2: 2.95003  Sterimol/B3: 3.62607
  Sterimol/B4: 9.24971  Sterimol/L: 15.1871 
 
 Surface and Volume Properties
  Accessible surface: 551.03  Positive charged surface: 331.246  Negative charged surface: 219.784  Volume: 267.75
  Hydrophobic surface: 360.292  Hydrophilic surface: 190.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.