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ENAMINE-ZINC03556121

 MMsINC code: MMs01506456
Type: Neutral
Formula: C20H16N2O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCc1ccc(cc1)C#N)=O
InChI:   InChI=1/C20H16N2O5S/c21-12-15-3-5-16(6-4-15)14-27-20(23)17-7-9-19(10-8-17)28(24,25)22-13-18-2-1-11-26-18/h1-11,22H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -5.24289  SlogP: 3.51958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656177  Sterimol/B1: 2.47571  Sterimol/B2: 3.09237  Sterimol/B3: 5.8686
  Sterimol/B4: 7.41796  Sterimol/L: 19.8339 
 
 Surface and Volume Properties
  Accessible surface: 677.126  Positive charged surface: 328.412  Negative charged surface: 348.714  Volume: 354.75
  Hydrophobic surface: 454.787  Hydrophilic surface: 222.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.