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ENAMINE-ZINC06786498

MMsINC code: MMs01696614

Type: Neutral
Formula: C20H15NO5S
SMILES:   S\1\C(=C/c2cc3OCOc3cc2)\C(=O)N/C/1=C\C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H15NO5S/c1-24-14-5-3-13(4-6-14)15(22)10-19-21-20(23)18(27-19)9-12-2-7-16-17(8-12)26-11-25-16/h2-10H,11H2,1H3,(H,21,23)/b18-9+,19-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -5.37945  SlogP: 3.3521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138025  Sterimol/B1: 2.78277  Sterimol/B2: 3.29676  Sterimol/B3: 4.33265
  Sterimol/B4: 5.02376  Sterimol/L: 20.8147 
 
 Surface and Volume Properties
  Accessible surface: 624.238  Positive charged surface: 368.884  Negative charged surface: 255.354  Volume: 335.125
  Hydrophobic surface: 435.605  Hydrophilic surface: 188.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01696615
ENAMINE-ZINC06786498