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PUBCHEM-ZINC00873587

 MMsINC code: MMs02740265
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NCC1OCCC1)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-2-16-11(15)6-9-8-18-12(14-9)13-7-10-4-3-5-17-10/h8,10H,2-7H2,1H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.27106  SlogP: 1.83957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259552  Sterimol/B1: 2.64926  Sterimol/B2: 2.96279  Sterimol/B3: 3.01065
  Sterimol/B4: 6.83888  Sterimol/L: 17.2434 
 
 Surface and Volume Properties
  Accessible surface: 534.947  Positive charged surface: 386.53  Negative charged surface: 148.417  Volume: 254.25
  Hydrophobic surface: 422.297  Hydrophilic surface: 112.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.