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NCID-ZINC00334190

 MMsINC code: MMs02214137
Type: Neutral
Formula: C7H6O3S
SMILES:   s1ccc(C=O)c1C(OC)=O
InChI:   InChI=1/C7H6O3S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.57939  SlogP: 1.3472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0144645  Sterimol/B1: 2.37408  Sterimol/B2: 2.37591  Sterimol/B3: 3.96176
  Sterimol/B4: 4.58301  Sterimol/L: 10.712 
 
 Surface and Volume Properties
  Accessible surface: 336.493  Positive charged surface: 185.845  Negative charged surface: 150.648  Volume: 144.625
  Hydrophobic surface: 240.01  Hydrophilic surface: 96.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.