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ASINEX-ZINC00837466

 MMsINC code: MMs00187180
Type: Neutral
Formula: C20H22BrN3O3S2
SMILES:   Brc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C20H22BrN3O3S2/c1-3-24(4-2)29(26,27)18-11-13(9-10-16(18)21)19(25)23-20-15(12-22)14-7-5-6-8-17(14)28-20/h9-11H,3-8H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=91.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.45 g/mol  logS: -6.41799  SlogP: 4.54382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334214  Sterimol/B1: 2.37722  Sterimol/B2: 4.45196  Sterimol/B3: 5.52116
  Sterimol/B4: 6.26165  Sterimol/L: 19.0443 
 
 Surface and Volume Properties
  Accessible surface: 678.915  Positive charged surface: 382.367  Negative charged surface: 296.548  Volume: 400.5
  Hydrophobic surface: 496.327  Hydrophilic surface: 182.588
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.