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APOLLO-ZINC00163928

 MMsINC code: MMs00047402
Type: Neutral
Formula: C7H15NO2S2
SMILES:   S(NC(C(O)=O)CS)C(C)(C)C
InChI:   InChI=1/C7H15NO2S2/c1-7(2,3)12-8-5(4-11)6(9)10/h5,8,11H,4H2,1-3H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=55.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.334 g/mol  logS: -2.24564  SlogP: 1.4057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122423  Sterimol/B1: 2.09908  Sterimol/B2: 4.19532  Sterimol/B3: 4.59715
  Sterimol/B4: 4.64223  Sterimol/L: 11.7106 
 
 Surface and Volume Properties
  Accessible surface: 404.927  Positive charged surface: 252.454  Negative charged surface: 152.473  Volume: 194.75
  Hydrophobic surface: 201.305  Hydrophilic surface: 203.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00047403
APOLLO-ZINC00163928