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


NCID-ZINC01683984

 MMsINC code: MMs02317505
Type: Tautomer
Formula: C10H7BrClN7S2
SMILES:   Brc1c(Sc2nc(nc3[nH]cnc23)N)nc(SC)nc1Cl
InChI:   InChI=1/C10H7BrClN7S2/c1-20-10-16-5(12)3(11)7(19-10)21-8-4-6(15-2-14-4)17-9(13)18-8/h2H,1H3,(H3,13,14,15,17,18)

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)=17.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.704 g/mol  logS: -7.92428  SlogP: 3.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00471844  Sterimol/B1: 2.37499  Sterimol/B2: 2.37512  Sterimol/B3: 3.21882
  Sterimol/B4: 8.37194  Sterimol/L: 14.2337 
 
 Surface and Volume Properties
  Accessible surface: 517.11  Positive charged surface: 259.281  Negative charged surface: 257.83  Volume: 285
  Hydrophobic surface: 295.573  Hydrophilic surface: 221.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02317504
NCID-ZINC01683984