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TIMTEC-ZINC01087617

 MMsINC code: MMs03947080
Type: Neutral
Formula: C17H15NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)\C=C\C(O)=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H15NO6S/c1-24-17(21)13-6-8-15(9-7-13)25(22,23)18-14-4-2-3-12(11-14)5-10-16(19)20/h2-11,18H,1H3,(H,19,20)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.374 g/mol  logS: -3.90367  SlogP: 2.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142244  Sterimol/B1: 2.18806  Sterimol/B2: 3.86354  Sterimol/B3: 4.43546
  Sterimol/B4: 9.65909  Sterimol/L: 15.2273 
 
 Surface and Volume Properties
  Accessible surface: 594.785  Positive charged surface: 326.445  Negative charged surface: 268.34  Volume: 312.375
  Hydrophobic surface: 369.479  Hydrophilic surface: 225.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03947081
TIMTEC-ZINC01087617