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NCID-ZINC05543202

 MMsINC code: MMs02472920
Type: Neutral
Formula: C6H8O4S2
SMILES:   S(\C=C/SCC(O)=O)CC(O)=O
InChI:   InChI=1/C6H8O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -1.6053  SlogP: 1.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115576  Sterimol/B1: 2.37488  Sterimol/B2: 2.37543  Sterimol/B3: 3.41598
  Sterimol/B4: 4.06541  Sterimol/L: 14.6972 
 
 Surface and Volume Properties
  Accessible surface: 403.287  Positive charged surface: 219.096  Negative charged surface: 184.191  Volume: 168.75
  Hydrophobic surface: 149.997  Hydrophilic surface: 253.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02472921
NCID-ZINC05543202