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ENAMINE-ZINC03297075

 MMsINC code: MMs01356521
Type: Neutral
Formula: C17H14BrN3O5S2
SMILES:   Brc1ccccc1C(=O)COC(=O)C(NS(=O)(=O)c1c2nsnc2ccc1)C
InChI:   InChI=1/C17H14BrN3O5S2/c1-10(17(23)26-9-14(22)11-5-2-3-6-12(11)18)21-28(24,25)15-8-4-7-13-16(15)20-27-19-13/h2-8,10,21H,9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.351 g/mol  logS: -5.65763  SlogP: 2.5467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049954  Sterimol/B1: 4.11283  Sterimol/B2: 5.06907  Sterimol/B3: 5.09161
  Sterimol/B4: 5.28659  Sterimol/L: 18.6218 
 
 Surface and Volume Properties
  Accessible surface: 656.145  Positive charged surface: 317.228  Negative charged surface: 338.917  Volume: 362.75
  Hydrophobic surface: 406.71  Hydrophilic surface: 249.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.