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PUBCHEM-ZINC06271648

 MMsINC code: MMs03651377
Type: Neutral
Formula: C19H17NO5S
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)N(C(CC)C)C1=O
InChI:   InChI=1/C19H17NO5S/c1-3-11(2)20-17(21)16(26-19(20)24)10-14-7-8-15(25-14)12-5-4-6-13(9-12)18(22)23/h4-11H,3H2,1-2H3,(H,22,23)/b16-10+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -5.95701  SlogP: 4.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778325  Sterimol/B1: 2.32177  Sterimol/B2: 4.83208  Sterimol/B3: 5.89716
  Sterimol/B4: 8.06967  Sterimol/L: 14.7427 
 
 Surface and Volume Properties
  Accessible surface: 581.266  Positive charged surface: 307.441  Negative charged surface: 273.825  Volume: 332.75
  Hydrophobic surface: 367.061  Hydrophilic surface: 214.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03651378
PUBCHEM-ZINC06271648