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CHEMDIV-ZINC00223787

 MMsINC code: MMs00844131
Type: Neutral
Formula: C7H8O2S2
SMILES:   s1c(ccc1SCC)C(O)=O
InChI:   InChI=1/C7H8O2S2/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -2.82082  SlogP: 2.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181795  Sterimol/B1: 2.37509  Sterimol/B2: 2.37566  Sterimol/B3: 3.50437
  Sterimol/B4: 4.78522  Sterimol/L: 12.2355 
 
 Surface and Volume Properties
  Accessible surface: 364.079  Positive charged surface: 187.754  Negative charged surface: 176.325  Volume: 161.375
  Hydrophobic surface: 206.598  Hydrophilic surface: 157.481
 
 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


MMs00844132
CHEMDIV-ZINC00223787