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NCID-ZINC01723878

 MMsINC code: MMs02348001
Type: Neutral
Formula: C8H6O3S
SMILES:   S1(Oc2c(C=C1)cccc2)(=O)=O
InChI:   InChI=1/C8H6O3S/c9-12(10)6-5-7-3-1-2-4-8(7)11-12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.199 g/mol  logS: -2.05332  SlogP: 1.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447611  Sterimol/B1: 2.51019  Sterimol/B2: 3.28714  Sterimol/B3: 3.31415
  Sterimol/B4: 4.6379  Sterimol/L: 10.105 
 
 Surface and Volume Properties
  Accessible surface: 331.641  Positive charged surface: 138.129  Negative charged surface: 193.511  Volume: 147.375
  Hydrophobic surface: 239.453  Hydrophilic surface: 92.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.