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CHEMDIV-ZINC00095306

 MMsINC code: MMs00832350
Type: Neutral
Formula: C14H10O4S
SMILES:   S1c2c(OC1=O)c(cc(O)c2)-c1ccc(OC)cc1
InChI:   InChI=1/C14H10O4S/c1-17-10-4-2-8(3-5-10)11-6-9(15)7-12-13(11)18-14(16)19-12/h2-7,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.296 g/mol  logS: -4.88808  SlogP: 3.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484007  Sterimol/B1: 2.55058  Sterimol/B2: 3.36743  Sterimol/B3: 4.42089
  Sterimol/B4: 5.88707  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 473.665  Positive charged surface: 262.574  Negative charged surface: 205.577  Volume: 239
  Hydrophobic surface: 297.219  Hydrophilic surface: 176.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.