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CHEMBRIDGE-ZINC01162626

 MMsINC code: MMs00676524
Type: Tautomer
Formula: C20H13BrN2O3S
SMILES:   Brc1ccc(cc1)C(=O)C=1C(N(C(=O)C=1O)c1sccn1)c1ccccc1
InChI:   InChI=1/C20H13BrN2O3S/c21-14-8-6-13(7-9-14)17(24)15-16(12-4-2-1-3-5-12)23(19(26)18(15)25)20-22-10-11-27-20/h1-11,16,25H/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.305 g/mol  logS: -6.24822  SlogP: 4.784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248307  Sterimol/B1: 2.52705  Sterimol/B2: 4.69804  Sterimol/B3: 4.99928
  Sterimol/B4: 8.24912  Sterimol/L: 15.6502 
 
 Surface and Volume Properties
  Accessible surface: 615.87  Positive charged surface: 278.058  Negative charged surface: 337.812  Volume: 352.875
  Hydrophobic surface: 495.618  Hydrophilic surface: 120.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00676523
CHEMBRIDGE-ZINC01162626