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IBS-ZINC01162627

 MMsINC code: MMs01761912
Type: Neutral
Formula: C20H13BrN2O3S
SMILES:   Brc1ccc(cc1)C(=O)C1C(N(C(=O)C1=O)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/h1-11,15-16H/t15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.305 g/mol  logS: -6.14656  SlogP: 4.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170922  Sterimol/B1: 2.44547  Sterimol/B2: 3.26905  Sterimol/B3: 5.04796
  Sterimol/B4: 8.56401  Sterimol/L: 16.6042 
 
 Surface and Volume Properties
  Accessible surface: 580.859  Positive charged surface: 266.167  Negative charged surface: 314.691  Volume: 351.125
  Hydrophobic surface: 465.326  Hydrophilic surface: 115.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.