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PUBCHEM-ZINC05954755

 MMsINC code: MMs03458667
Type: Neutral
Formula: C7H16N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)(CC)C(O)=O)C
InChI:   InChI=1/C7H16N2O3S/c1-3-7(8,6(10)11)4-5-13(2,9)12/h9H,3-5,8H2,1-2H3,(H,10,11)/t7-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=49.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.282 g/mol  logS: -0.24907  SlogP: -0.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179113  Sterimol/B1: 2.33471  Sterimol/B2: 2.97463  Sterimol/B3: 3.90008
  Sterimol/B4: 5.8345  Sterimol/L: 12.1754 
 
 Surface and Volume Properties
  Accessible surface: 394.737  Positive charged surface: 236.91  Negative charged surface: 157.827  Volume: 188
  Hydrophobic surface: 180.736  Hydrophilic surface: 214.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.