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ASINEX-ZINC00827238

 MMsINC code: MMs00183612
Type: Neutral
Formula: C21H22BrN3O3S2
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C21H22BrN3O3S2/c22-17-9-8-14(12-19(17)30(27,28)25-10-4-1-5-11-25)20(26)24-21-16(13-23)15-6-2-3-7-18(15)29-21/h8-9,12H,1-7,10-11H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=90.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.461 g/mol  logS: -6.51772  SlogP: 4.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298931  Sterimol/B1: 3.16508  Sterimol/B2: 3.73205  Sterimol/B3: 4.17765
  Sterimol/B4: 6.72461  Sterimol/L: 20.2888 
 
 Surface and Volume Properties
  Accessible surface: 689.531  Positive charged surface: 396.304  Negative charged surface: 293.227  Volume: 409.625
  Hydrophobic surface: 544.309  Hydrophilic surface: 145.222
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.