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PUBCHEM-ZINC06578462

 MMsINC code: MMs03806048
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C#Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N2O4S/c24-13-14-27-15-23-20(28-17-9-5-2-6-10-17)18(19(25)22-21(23)26)12-11-16-7-3-1-4-8-16/h1-10,24H,13-15H2,(H,22,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.82889  SlogP: 2.56021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228105  Sterimol/B1: 3.69044  Sterimol/B2: 5.00673  Sterimol/B3: 5.96871
  Sterimol/B4: 7.78864  Sterimol/L: 15.8722 
 
 Surface and Volume Properties
  Accessible surface: 657.113  Positive charged surface: 379.62  Negative charged surface: 277.493  Volume: 364
  Hydrophobic surface: 469.655  Hydrophilic surface: 187.458
 
 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: no related molecules available.