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PUBCHEM-ZINC02037522

 MMsINC code: MMs02862020
Type: Neutral
Formula: C6H12N2O3S
SMILES:   S(NC(=O)CC(N)C(O)=O)CC
InChI:   InChI=1/C6H12N2O3S/c1-2-12-8-5(9)3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: -0.76324  SlogP: -0.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528602  Sterimol/B1: 2.73974  Sterimol/B2: 2.77456  Sterimol/B3: 3.09253
  Sterimol/B4: 4.53989  Sterimol/L: 12.7045 
 
 Surface and Volume Properties
  Accessible surface: 390.952  Positive charged surface: 247.258  Negative charged surface: 143.693  Volume: 169.75
  Hydrophobic surface: 150.625  Hydrophilic surface: 240.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.