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ASINEX-ZINC00844858

 MMsINC code: MMs00189492
Type: Neutral
Formula: C19H17BrN4O5S
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C19H17BrN4O5S/c1-28-17-11-16(22-19(23-17)29-2)24-30(26,27)15-9-7-14(8-10-15)21-18(25)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,25)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=37.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.338 g/mol  logS: -6.33498  SlogP: 3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675099  Sterimol/B1: 2.28316  Sterimol/B2: 2.78146  Sterimol/B3: 6.05097
  Sterimol/B4: 8.56119  Sterimol/L: 19.7457 
 
 Surface and Volume Properties
  Accessible surface: 699.855  Positive charged surface: 379.264  Negative charged surface: 320.592  Volume: 386.25
  Hydrophobic surface: 529.667  Hydrophilic surface: 170.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.