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


CHEMDIV-ZINC06737127

 MMsINC code: MMs01005273
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)C(C)C)ccc1
InChI:   InChI=1/C20H21ClN4OS/c1-11(2)25-7-6-16-12(10-25)8-15-17(22)18(27-20(15)24-16)19(26)23-14-5-3-4-13(21)9-14/h3-5,8-9,11H,6-7,10,22H2,1-2H3,(H,23,26)

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)=88.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -5.83241  SlogP: 4.81707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214061  Sterimol/B1: 2.55066  Sterimol/B2: 3.21734  Sterimol/B3: 4.25338
  Sterimol/B4: 6.38064  Sterimol/L: 20.0301 
 
 Surface and Volume Properties
  Accessible surface: 641.62  Positive charged surface: 362.254  Negative charged surface: 274.276  Volume: 363.875
  Hydrophobic surface: 501.19  Hydrophilic surface: 140.43
 
 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


MMs01005274
CHEMDIV-ZINC06737127