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PUBCHEM-ZINC02037523

 MMsINC code: MMs02862021
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-/m1/s1

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Potential Energy
Epot(MMFF94)=35.074 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: 0.0723802  Sterimol/B1: 2.19135  Sterimol/B2: 3.51557  Sterimol/B3: 3.55968
  Sterimol/B4: 4.2349  Sterimol/L: 12.7401 
 
 Surface and Volume Properties
  Accessible surface: 395.085  Positive charged surface: 255.318  Negative charged surface: 139.767  Volume: 171.125
  Hydrophobic surface: 150.76  Hydrophilic surface: 244.325
 
 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.