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


IBS-ZINC02405420

 MMsINC code: MMs01853353
Type: Neutral
Formula: C14H15BrN4O2S
SMILES:   Brc1ccc(NC(=O)CSc2oc(nn2)C2NCCC2)cc1
InChI:   InChI=1/C14H15BrN4O2S/c15-9-3-5-10(6-4-9)17-12(20)8-22-14-19-18-13(21-14)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H,17,20)/t11-/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)=63.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.27 g/mol  logS: -5.50091  SlogP: 3.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198776  Sterimol/B1: 2.80644  Sterimol/B2: 2.93832  Sterimol/B3: 3.69054
  Sterimol/B4: 4.83262  Sterimol/L: 20.8312 
 
 Surface and Volume Properties
  Accessible surface: 596.492  Positive charged surface: 315.001  Negative charged surface: 281.491  Volume: 303.5
  Hydrophobic surface: 426.695  Hydrophilic surface: 169.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01853354
IBS-ZINC02405420