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ENAMINE-ZINC03461255

 MMsINC code: MMs01457241
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   s1c2c(nc1-c1ccccc1C(OCC(=O)NCc1sccc1)=O)cccc2
InChI:   InChI=1/C21H16N2O3S2/c24-19(22-12-14-6-5-11-27-14)13-26-21(25)16-8-2-1-7-15(16)20-23-17-9-3-4-10-18(17)28-20/h1-11H,12-13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.88452  SlogP: 4.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335986  Sterimol/B1: 2.96505  Sterimol/B2: 3.30937  Sterimol/B3: 4.10571
  Sterimol/B4: 10.8554  Sterimol/L: 17.2801 
 
 Surface and Volume Properties
  Accessible surface: 683.219  Positive charged surface: 356.745  Negative charged surface: 326.474  Volume: 364
  Hydrophobic surface: 591.929  Hydrophilic surface: 91.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.