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PUBCHEM-ZINC04223531

 MMsINC code: MMs03102947
Type: Neutral
Formula: C13H18N2O3S
SMILES:   s1c2c(CCN(C2)CC)c(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C13H18N2O3S/c1-4-15-6-5-9-10(7-15)19-12(14-8(2)16)11(9)13(17)18-3/h4-7H2,1-3H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=62.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.47652  SlogP: 2.13747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041673  Sterimol/B1: 2.73685  Sterimol/B2: 3.64215  Sterimol/B3: 3.73385
  Sterimol/B4: 6.96449  Sterimol/L: 14.5729 
 
 Surface and Volume Properties
  Accessible surface: 519.048  Positive charged surface: 367.601  Negative charged surface: 151.447  Volume: 261.5
  Hydrophobic surface: 412.543  Hydrophilic surface: 106.505
 
 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


MMs03102948
PUBCHEM-ZINC04223531