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IBS-ZINC01295892

 MMsINC code: MMs01766267
Type: Neutral
Formula: C19H15NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C19H15NO4S2/c1-3-10-20-17(21)16(26-19(20)25)11-14-8-9-15(24-14)12-4-6-13(7-5-12)18(22)23-2/h3-9,11H,1,10H2,2H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -7.26266  SlogP: 4.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139163  Sterimol/B1: 3.17038  Sterimol/B2: 3.34403  Sterimol/B3: 3.6479
  Sterimol/B4: 7.7882  Sterimol/L: 19.9605 
 
 Surface and Volume Properties
  Accessible surface: 635.625  Positive charged surface: 337.772  Negative charged surface: 297.853  Volume: 347
  Hydrophobic surface: 418.338  Hydrophilic surface: 217.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.