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NCID-ZINC01557935

 MMsINC code: MMs02221009
Type: Neutral
Formula: C8H10O6S2
SMILES:   S(C(C(SC(=O)C)C(O)=O)C(O)=O)C(=O)C
InChI:   InChI=1/C8H10O6S2/c1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10/h5-6H,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.294 g/mol  logS: -2.35532  SlogP: 0.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10007  Sterimol/B1: 2.46079  Sterimol/B2: 3.35162  Sterimol/B3: 3.45038
  Sterimol/B4: 6.01666  Sterimol/L: 12.8524 
 
 Surface and Volume Properties
  Accessible surface: 441.573  Positive charged surface: 225.915  Negative charged surface: 215.658  Volume: 207.375
  Hydrophobic surface: 186.918  Hydrophilic surface: 254.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02221010
NCID-ZINC01557935