logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC01148865

 MMsINC code: MMs01761667
Type: Neutral
Formula: C18H20BrN3O2S
SMILES:   Brc1ccc(cc1)C1=NN(S(=O)(=O)C)C(C1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H20BrN3O2S/c1-21(2)16-10-6-14(7-11-16)18-12-17(20-22(18)25(3,23)24)13-4-8-15(19)9-5-13/h4-11,18H,12H2,1-3H3/t18-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=121.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.347 g/mol  logS: -4.41541  SlogP: 3.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11777  Sterimol/B1: 3.42183  Sterimol/B2: 4.32715  Sterimol/B3: 4.67857
  Sterimol/B4: 8.07682  Sterimol/L: 17.8633 
 
 Surface and Volume Properties
  Accessible surface: 637.454  Positive charged surface: 359.834  Negative charged surface: 277.62  Volume: 353.625
  Hydrophobic surface: 573.914  Hydrophilic surface: 63.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.