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NCID-ZINC01734674

 MMsINC code: MMs02356956
Type: Neutral
Formula: C12H10O4S2
SMILES:   s1c(C(OCC)=O)c(cc1C(O)=O)-c1sccc1
InChI:   InChI=1/C12H10O4S2/c1-2-16-12(15)10-7(8-4-3-5-17-8)6-9(18-10)11(13)14/h3-6H,2H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -4.07174  SlogP: 3.3515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385381  Sterimol/B1: 2.72346  Sterimol/B2: 3.60073  Sterimol/B3: 5.68635
  Sterimol/B4: 7.34201  Sterimol/L: 13.1274 
 
 Surface and Volume Properties
  Accessible surface: 485.474  Positive charged surface: 245.655  Negative charged surface: 239.818  Volume: 237.75
  Hydrophobic surface: 338.709  Hydrophilic surface: 146.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02356957
NCID-ZINC01734674