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PUBCHEM-ZINC05830242

 MMsINC code: MMs03405097
Type: Ionized
Formula: C7H17NO3S2
SMILES:   SC(C[NH2+]C(C[O-])(CO)CO)CS
InChI:   InChI=1/C7H16NO3S2/c9-3-7(4-10,5-11)8-1-6(13)2-12/h6,8-10,12-13H,1-5H2/q-1/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.349 g/mol  logS: -0.77391  SlogP: -2.0681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153069  Sterimol/B1: 3.46236  Sterimol/B2: 3.51428  Sterimol/B3: 4.05389
  Sterimol/B4: 4.76871  Sterimol/L: 12.9962 
 
 Surface and Volume Properties
  Accessible surface: 412.873  Positive charged surface: 249.848  Negative charged surface: 163.025  Volume: 207
  Hydrophobic surface: 186.799  Hydrophilic surface: 226.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs03405096
PUBCHEM-ZINC05830242