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


OTAVA-ZINC05555033

 MMsINC code: MMs02601885
Type: Neutral
Formula: C11H12ClN5OS
SMILES:   Clc1ccc(NC(=O)CSc2nnc(n2N)C)cc1
InChI:   InChI=1/C11H12ClN5OS/c1-7-15-16-11(17(7)13)19-6-10(18)14-9-4-2-8(12)3-5-9/h2-5H,6,13H2,1H3,(H,14,18)

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)=58.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.77 g/mol  logS: -4.30946  SlogP: 1.68452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135017  Sterimol/B1: 2.54433  Sterimol/B2: 2.70388  Sterimol/B3: 3.33645
  Sterimol/B4: 4.30709  Sterimol/L: 18.3147 
 
 Surface and Volume Properties
  Accessible surface: 524.554  Positive charged surface: 268.79  Negative charged surface: 255.765  Volume: 252.625
  Hydrophobic surface: 344.465  Hydrophilic surface: 180.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.