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PUBCHEM-ZINC01097182

 MMsINC code: MMs02769344
Type: Ionized
Formula: C20H18BrN4O3S-
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(n(c1C)-c1ccc(S(=O)([O-])=[NH])cc1)
C
InChI:   InChI=1/C20H19BrN4O3S/c1-13-11-15(12-23-24-20(26)18-5-3-4-6-19(18)21)14(2)25(13)16-7-9-17(10-8-16)29(22,27)28/h3-12H,1-2H3,(H3,22,24,26,27,28)/p-1/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.359 g/mol  logS: -5.66741  SlogP: 3.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360374  Sterimol/B1: 2.44239  Sterimol/B2: 3.56799  Sterimol/B3: 4.8874
  Sterimol/B4: 8.5604  Sterimol/L: 21.0571 
 
 Surface and Volume Properties
  Accessible surface: 701.357  Positive charged surface: 312.883  Negative charged surface: 388.474  Volume: 392.75
  Hydrophobic surface: 526.706  Hydrophilic surface: 174.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02769343
PUBCHEM-ZINC01097182