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ASINEX-ZINC00858046

 MMsINC code: MMs00196115
Type: Neutral
Formula: C21H20BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C21H20BrN3O3S/c22-19-8-10-20(11-9-19)29(27,28)25(15-17-5-2-1-3-6-17)16-21(26)24-14-18-7-4-12-23-13-18/h1-13H,14-16H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=73.0456 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: 0.0731672  Sterimol/B1: 2.29294  Sterimol/B2: 3.55017  Sterimol/B3: 3.85786
  Sterimol/B4: 11.0492  Sterimol/L: 17.8628 
 
 Surface and Volume Properties
  Accessible surface: 680.286  Positive charged surface: 368.037  Negative charged surface: 312.25  Volume: 397.125
  Hydrophobic surface: 583.883  Hydrophilic surface: 96.403
 
 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.