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NCID-ZINC01734668

 MMsINC code: MMs02356947
Type: Neutral
Formula: C10H8O2S2
SMILES:   s1cc(Cc2ccsc2)c(c1)C(O)=O
InChI:   InChI=1/C10H8O2S2/c11-10(12)9-6-14-5-8(9)3-7-1-2-13-4-7/h1-2,4-6H,3H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.46471  SlogP: 3.09857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154318  Sterimol/B1: 3.11337  Sterimol/B2: 3.5131  Sterimol/B3: 4.54698
  Sterimol/B4: 4.58987  Sterimol/L: 10.7678 
 
 Surface and Volume Properties
  Accessible surface: 387.686  Positive charged surface: 156.746  Negative charged surface: 230.94  Volume: 191.875
  Hydrophobic surface: 304.972  Hydrophilic surface: 82.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02356948
NCID-ZINC01734668