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NCID-ZINC01764755

 MMsINC code: MMs02369156
Type: Neutral
Formula: C18H14O4S
SMILES:   S(\C(=C/c1ccccc1)\C(O)=O)\C(=C/c1ccccc1)\C(O)=O
InChI:   InChI=1/C18H14O4S/c19-17(20)15(11-13-7-3-1-4-8-13)23-16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -5.25264  SlogP: 3.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179419  Sterimol/B1: 3.50984  Sterimol/B2: 3.86655  Sterimol/B3: 5.29319
  Sterimol/B4: 6.75733  Sterimol/L: 15.033 
 
 Surface and Volume Properties
  Accessible surface: 554.062  Positive charged surface: 304.119  Negative charged surface: 249.943  Volume: 297
  Hydrophobic surface: 386.267  Hydrophilic surface: 167.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02369157
NCID-ZINC01764755