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CHEMBRIDGE-ZINC04694601

 MMsINC code: MMs00777353
Type: Neutral
Formula: C18H11NO5S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C18H11NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h1,3-8,10H,9H2,(H,21,22)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.354 g/mol  logS: -6.01947  SlogP: 3.31431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044819  Sterimol/B1: 2.077  Sterimol/B2: 2.46146  Sterimol/B3: 4.9815
  Sterimol/B4: 9.23988  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 576.052  Positive charged surface: 262.671  Negative charged surface: 313.381  Volume: 306.875
  Hydrophobic surface: 353.768  Hydrophilic surface: 222.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00777354
CHEMBRIDGE-ZINC04694601