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ENAMINE-ZINC03220351

 MMsINC code: MMs01312993
Type: Neutral
Formula: C18H16BrN3O5S2
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)CCCNS(=O)(=O)c1c2nsnc2ccc1
InChI:   InChI=1/C18H16BrN3O5S2/c19-13-8-6-12(7-9-13)15(23)11-27-17(24)5-2-10-20-29(25,26)16-4-1-3-14-18(16)22-28-21-14/h1,3-4,6-9,20H,2,5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.378 g/mol  logS: -5.41411  SlogP: 2.9384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023469  Sterimol/B1: 2.13036  Sterimol/B2: 4.64506  Sterimol/B3: 5.2271
  Sterimol/B4: 5.38748  Sterimol/L: 22.6029 
 
 Surface and Volume Properties
  Accessible surface: 699.633  Positive charged surface: 345.644  Negative charged surface: 353.989  Volume: 378.25
  Hydrophobic surface: 447.457  Hydrophilic surface: 252.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.