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NCID-ZINC01710890

 MMsINC code: MMs02338071
Type: Neutral
Formula: C6H4O3S
SMILES:   S1(Oc2c(O1)cccc2)=O
InChI:   InChI=1/C6H4O3S/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -2.11897  SlogP: 1.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532863  Sterimol/B1: 2.45051  Sterimol/B2: 2.96745  Sterimol/B3: 3.25779
  Sterimol/B4: 4.63974  Sterimol/L: 9.11428 
 
 Surface and Volume Properties
  Accessible surface: 289.312  Positive charged surface: 143.736  Negative charged surface: 145.576  Volume: 119.25
  Hydrophobic surface: 210.841  Hydrophilic surface: 78.471
 
 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.