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CHEMBRIDGE-ZINC00310027

MMsINC code: MMs00606059

Type: Neutral
Formula: C13H10O4S
SMILES:   s1cccc1C(Oc1c(cccc1OC)C=O)=O
InChI:   InChI=1/C13H10O4S/c1-16-10-5-2-4-9(8-14)12(10)17-13(15)11-6-3-7-18-11/h2-8H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.285 g/mol  logS: -3.3621  SlogP: 2.7884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648407  Sterimol/B1: 2.43062  Sterimol/B2: 3.55769  Sterimol/B3: 3.71739
  Sterimol/B4: 8.76763  Sterimol/L: 13.4877 
 
 Surface and Volume Properties
  Accessible surface: 469.282  Positive charged surface: 253.126  Negative charged surface: 216.156  Volume: 230.625
  Hydrophobic surface: 377.123  Hydrophilic surface: 92.159
 
 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.