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


PUBCHEM-ZINC00673706

 MMsINC code: MMs02725047
Type: Neutral
Formula: C21H21BrN4O6S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1)C
InChI:   InChI=1/C21H21BrN4O6S/c1-13-4-9-17(16(22)10-13)32-12-19(27)23-14-5-7-15(8-6-14)33(28,29)26-18-11-20(30-2)25-21(24-18)31-3/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)

Download   format file 
Drug Similarity  |  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)=58.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.391 g/mol  logS: -6.88572  SlogP: 3.38302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037329  Sterimol/B1: 3.51286  Sterimol/B2: 3.87365  Sterimol/B3: 4.42617
  Sterimol/B4: 7.75624  Sterimol/L: 22.2216 
 
 Surface and Volume Properties
  Accessible surface: 782.509  Positive charged surface: 459.624  Negative charged surface: 322.885  Volume: 429.25
  Hydrophobic surface: 605.633  Hydrophilic surface: 176.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.