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CHEMBRIDGE-ZINC00611573

 MMsINC code: MMs00633473
Type: Neutral
Formula: C14H10O4S
SMILES:   S(c1cc(O)c(cc1)C=O)c1cc(O)c(cc1)C=O
InChI:   InChI=1/C14H10O4S/c15-7-9-1-3-11(5-13(9)17)19-12-4-2-10(8-16)14(18)6-12/h1-8,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.296 g/mol  logS: -3.51846  SlogP: 2.874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111192  Sterimol/B1: 2.80761  Sterimol/B2: 3.80604  Sterimol/B3: 4.13951
  Sterimol/B4: 5.84546  Sterimol/L: 14.5087 
 
 Surface and Volume Properties
  Accessible surface: 473.391  Positive charged surface: 263.125  Negative charged surface: 210.265  Volume: 239.875
  Hydrophobic surface: 228.671  Hydrophilic surface: 244.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.