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PUBCHEM-ZINC02760164

MMsINC code: MMs02918275

Type: Neutral
Formula: C18H17BrN4O3S
SMILES:   Brc1cnn(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C18H17BrN4O3S/c1-12-5-3-4-6-16(12)22-27(25,26)14-9-7-13(8-10-14)21-18(24)17-15(19)11-20-23(17)2/h3-11,22H,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.329 g/mol  logS: -4.75054  SlogP: 3.90332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127408  Sterimol/B1: 2.38863  Sterimol/B2: 4.86266  Sterimol/B3: 5.98332
  Sterimol/B4: 6.88376  Sterimol/L: 15.4803 
 
 Surface and Volume Properties
  Accessible surface: 630.921  Positive charged surface: 324.961  Negative charged surface: 305.96  Volume: 357.25
  Hydrophobic surface: 507.389  Hydrophilic surface: 123.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.