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APOLLO-ZINC00163929

 MMsINC code: MMs00047405
Type: Ionized
Formula: C7H14NO2S2-
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)/p-1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.326 g/mol  logS: -2.50609  SlogP: 0.071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173106  Sterimol/B1: 2.25287  Sterimol/B2: 3.34142  Sterimol/B3: 4.97122
  Sterimol/B4: 5.26922  Sterimol/L: 11.0856 
 
 Surface and Volume Properties
  Accessible surface: 398.24  Positive charged surface: 211.509  Negative charged surface: 186.731  Volume: 193.625
  Hydrophobic surface: 193.241  Hydrophilic surface: 204.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00047404
APOLLO-ZINC00163929