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


OTAVA-ZINC05555107

 MMsINC code: MMs02601908
Type: Neutral
Formula: C12H13Cl2N5OS
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1nnc(n1N)CC
InChI:   InChI=1/C12H13Cl2N5OS/c1-2-10-17-18-12(19(10)15)21-6-11(20)16-9-5-7(13)3-4-8(9)14/h3-5H,2,6,15H2,1H3,(H,16,20)

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)=61.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.242 g/mol  logS: -5.24552  SlogP: 2.59187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205337  Sterimol/B1: 2.25172  Sterimol/B2: 3.84428  Sterimol/B3: 4.9185
  Sterimol/B4: 5.13822  Sterimol/L: 18.3497 
 
 Surface and Volume Properties
  Accessible surface: 567.637  Positive charged surface: 276.428  Negative charged surface: 291.209  Volume: 287
  Hydrophobic surface: 378.63  Hydrophilic surface: 189.007
 
 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.