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KEYORGANICS-ZINC01703050

MMsINC code: MMs02109829

Type: Neutral
Formula: C11H10O5S
SMILES:   S(Oc1cc2OC(=O)C=C(c2cc1)C)(=O)(=O)C
InChI:   InChI=1/C11H10O5S/c1-7-5-11(12)15-10-6-8(3-4-9(7)10)16-17(2,13)14/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.262 g/mol  logS: -3.37487  SlogP: 1.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509209  Sterimol/B1: 2.63321  Sterimol/B2: 2.97222  Sterimol/B3: 3.24759
  Sterimol/B4: 6.39742  Sterimol/L: 12.7882 
 
 Surface and Volume Properties
  Accessible surface: 421.019  Positive charged surface: 198.599  Negative charged surface: 222.419  Volume: 206.5
  Hydrophobic surface: 272.617  Hydrophilic surface: 148.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.