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PUBCHEM-ZINC01097182

 MMsINC code: MMs02769343
Type: Neutral
Formula: C20H19BrN4O3S
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(n(c1C)-c1ccc(S(=O)(=O)N)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,(H,24,26)(H2,22,27,28)/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.367 g/mol  logS: -5.64302  SlogP: 3.26794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223094  Sterimol/B1: 2.40792  Sterimol/B2: 3.41895  Sterimol/B3: 3.42876
  Sterimol/B4: 9.37611  Sterimol/L: 20.6915 
 
 Surface and Volume Properties
  Accessible surface: 698.576  Positive charged surface: 349.746  Negative charged surface: 348.83  Volume: 389
  Hydrophobic surface: 504.576  Hydrophilic surface: 194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02769344
PUBCHEM-ZINC01097182