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PUBCHEM-ZINC04472209

 MMsINC code: MMs03123853
Type: Neutral
Formula: C15H15NO5S
SMILES:   S1\C(=C/c2cc(OC)c3OCOc3c2)\C(=O)N(C(C)C)C1=O
InChI:   InChI=1/C15H15NO5S/c1-8(2)16-14(17)12(22-15(16)18)6-9-4-10(19-3)13-11(5-9)20-7-21-13/h4-6,8H,7H2,1-3H3/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.64457  SlogP: 2.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978388  Sterimol/B1: 3.58051  Sterimol/B2: 4.09681  Sterimol/B3: 4.14617
  Sterimol/B4: 6.04036  Sterimol/L: 14.2663 
 
 Surface and Volume Properties
  Accessible surface: 515.831  Positive charged surface: 325.556  Negative charged surface: 190.274  Volume: 280.125
  Hydrophobic surface: 321.768  Hydrophilic surface: 194.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.