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PUBCHEM-ZINC06158672

 MMsINC code: MMs03569766
Type: Neutral
Formula: C12H18N2O4S
SMILES:   s1cc(nc1CN(C(=O)C)CCCOC)C(OC)=O
InChI:   InChI=1/C12H18N2O4S/c1-9(15)14(5-4-6-17-2)7-11-13-10(8-19-11)12(16)18-3/h8H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=48.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -1.01289  SlogP: 1.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757212  Sterimol/B1: 2.33945  Sterimol/B2: 2.72006  Sterimol/B3: 4.97731
  Sterimol/B4: 8.19573  Sterimol/L: 14.982 
 
 Surface and Volume Properties
  Accessible surface: 549.4  Positive charged surface: 396.176  Negative charged surface: 153.224  Volume: 268.5
  Hydrophobic surface: 449.991  Hydrophilic surface: 99.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.