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PUBCHEM-ZINC05113937

 MMsINC code: MMs03202023
Type: Neutral
Formula: C6H10O4S2
SMILES:   SC(CCC(S)C(O)=O)C(O)=O
InChI:   InChI=1/C6H10O4S2/c7-5(8)3(11)1-2-4(12)6(9)10/h3-4,11-12H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.274 g/mol  logS: -1.96268  SlogP: 0.5326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112374  Sterimol/B1: 2.50866  Sterimol/B2: 3.26316  Sterimol/B3: 3.79245
  Sterimol/B4: 4.07773  Sterimol/L: 12.5846 
 
 Surface and Volume Properties
  Accessible surface: 385.578  Positive charged surface: 191.379  Negative charged surface: 194.199  Volume: 173.125
  Hydrophobic surface: 107.573  Hydrophilic surface: 278.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03202024
PUBCHEM-ZINC05113937