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PUBCHEM-ZINC01101792

 MMsINC code: MMs02770376
Type: Neutral
Formula: C22H16BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)NN2C(=N\C(=C/c3ccccc3)\C2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H16BrN3O3S/c23-18-11-13-19(14-12-18)30(28,29)25-26-21(17-9-5-2-6-10-17)24-20(22(26)27)15-16-7-3-1-4-8-16/h1-15,25H/b20-15-

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Potential Energy
Epot(MMFF94)=178.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.358 g/mol  logS: -7.51248  SlogP: 3.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137414  Sterimol/B1: 3.67561  Sterimol/B2: 3.99138  Sterimol/B3: 4.82651
  Sterimol/B4: 7.17913  Sterimol/L: 15.3206 
 
 Surface and Volume Properties
  Accessible surface: 623.207  Positive charged surface: 264.263  Negative charged surface: 358.943  Volume: 385.75
  Hydrophobic surface: 497.12  Hydrophilic surface: 126.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.