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MAYBRIDGE-ZINC00161990

 MMsINC code: MMs02144352
Type: Neutral
Formula: C10H8O2S
SMILES:   s1c2c(cc(cc2)C)cc1C(O)=O
InChI:   InChI=1/C10H8O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -3.48155  SlogP: 2.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850662  Sterimol/B1: 2.18793  Sterimol/B2: 2.51213  Sterimol/B3: 2.6138
  Sterimol/B4: 5.28476  Sterimol/L: 12.8673 
 
 Surface and Volume Properties
  Accessible surface: 379.422  Positive charged surface: 181.671  Negative charged surface: 192.405  Volume: 171.875
  Hydrophobic surface: 277.551  Hydrophilic surface: 101.871
 
 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


MMs02144353
MAYBRIDGE-ZINC00161990