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PUBCHEM-ZINC00972904

 MMsINC code: MMs02746978
Type: Neutral
Formula: C12H8O2S
SMILES:   s1c2c(cc(O)cc2)c2cc(O)ccc12
InChI:   InChI=1/C12H8O2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -4.00809  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598965  Sterimol/B1: 2.19773  Sterimol/B2: 2.33144  Sterimol/B3: 4.13859
  Sterimol/B4: 4.29826  Sterimol/L: 12.1704 
 
 Surface and Volume Properties
  Accessible surface: 396.702  Positive charged surface: 199.52  Negative charged surface: 186.082  Volume: 193.625
  Hydrophobic surface: 293.496  Hydrophilic surface: 103.206
 
 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: no related molecules available.