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PUBCHEM-ZINC00981562

 MMsINC code: MMs02748551
Type: Neutral
Formula: C20H15NO5S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2C)C(OC)=O)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C20H15NO5S/c1-4-9-21-18(22)17(27-20(21)24)11-14-6-8-16(26-14)15-7-5-13(10-12(15)2)19(23)25-3/h1,5-8,10-11H,9H2,2-3H3/b17-11-

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Potential Energy
Epot(MMFF94)=50.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -6.90572  SlogP: 3.71113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605905  Sterimol/B1: 2.35818  Sterimol/B2: 4.5222  Sterimol/B3: 6.11842
  Sterimol/B4: 6.63597  Sterimol/L: 19.2771 
 
 Surface and Volume Properties
  Accessible surface: 641.004  Positive charged surface: 347.263  Negative charged surface: 293.741  Volume: 344.625
  Hydrophobic surface: 476.012  Hydrophilic surface: 164.992
 
 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.