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PUBCHEM-ZINC05113895

 MMsINC code: MMs03201990
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.533 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: 0.0991411  Sterimol/B1: 2.7587  Sterimol/B2: 3.49743  Sterimol/B3: 4.05573
  Sterimol/B4: 4.39216  Sterimol/L: 12.559 
 
 Surface and Volume Properties
  Accessible surface: 386.746  Positive charged surface: 191.51  Negative charged surface: 195.236  Volume: 171.125
  Hydrophobic surface: 108.949  Hydrophilic surface: 277.797
 
 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


MMs03201991
PUBCHEM-ZINC05113895