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ASINEX-ZINC00858048

 MMsINC code: MMs00196116
Type: Neutral
Formula: C21H20BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C21H20BrN3O3S/c22-19-6-8-20(9-7-19)29(27,28)25(15-18-4-2-1-3-5-18)16-21(26)24-14-17-10-12-23-13-11-17/h1-13H,14-16H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=73.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.379 g/mol  logS: -4.83906  SlogP: 3.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077829  Sterimol/B1: 2.28067  Sterimol/B2: 3.4551  Sterimol/B3: 3.90599
  Sterimol/B4: 10.9712  Sterimol/L: 17.4765 
 
 Surface and Volume Properties
  Accessible surface: 681.113  Positive charged surface: 373.438  Negative charged surface: 307.675  Volume: 398.25
  Hydrophobic surface: 585.437  Hydrophilic surface: 95.676
 
 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.