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PUBCHEM-ZINC06378920

 MMsINC code: MMs03692224
Type: Neutral
Formula: C5H12N2O4S
SMILES:   S(=O)(=O)(NC)CCC(N)C(O)=O
InChI:   InChI=1/C5H12N2O4S/c1-7-12(10,11)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.66839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.227 g/mol  logS: 0.71203  SlogP: -1.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124865  Sterimol/B1: 2.18629  Sterimol/B2: 3.671  Sterimol/B3: 3.77579
  Sterimol/B4: 5.06271  Sterimol/L: 11.8886 
 
 Surface and Volume Properties
  Accessible surface: 378.615  Positive charged surface: 251.107  Negative charged surface: 127.507  Volume: 162.25
  Hydrophobic surface: 140.933  Hydrophilic surface: 237.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.