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IBS-ZINC05477765

 MMsINC code: MMs01951174
Type: Neutral
Formula: C8H10O2S2
SMILES:   s1c(C(O)=O)c(SCC)cc1C
InChI:   InChI=1/C8H10O2S2/c1-3-11-6-4-5(2)12-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -2.82295  SlogP: 2.86672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336767  Sterimol/B1: 2.37698  Sterimol/B2: 2.51422  Sterimol/B3: 4.64267
  Sterimol/B4: 5.712  Sterimol/L: 10.9593 
 
 Surface and Volume Properties
  Accessible surface: 392.847  Positive charged surface: 214.01  Negative charged surface: 178.838  Volume: 180.125
  Hydrophobic surface: 253.078  Hydrophilic surface: 139.769
 
 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


MMs01951175
IBS-ZINC05477765