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PUBCHEM-ZINC05131732

 MMsINC code: MMs03206602
Type: Neutral
Formula: C6H12N2O4S
SMILES:   S(CC(N)C(O)=O)CC(O)C(=O)N
InChI:   InChI=1/C6H12N2O4S/c7-3(6(11)12)1-13-2-4(9)5(8)10/h3-4,9H,1-2,7H2,(H2,8,10)(H,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.238 g/mol  logS: -0.34564  SlogP: -2.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108888  Sterimol/B1: 3.0833  Sterimol/B2: 3.19941  Sterimol/B3: 3.72315
  Sterimol/B4: 4.00068  Sterimol/L: 12.7028 
 
 Surface and Volume Properties
  Accessible surface: 402.64  Positive charged surface: 259.903  Negative charged surface: 142.737  Volume: 174.875
  Hydrophobic surface: 90.2231  Hydrophilic surface: 312.4169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.