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


ASINEX-ZINC05001786

 MMsINC code: MMs00431072
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(C)c1nnc(n1C)CCNC(=O)C(C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H24N4OS/c1-21(16-10-6-4-7-11-16,17-12-8-5-9-13-17)19(26)22-15-14-18-23-24-20(27-3)25(18)2/h4-13H,14-15H2,1-3H3,(H,22,26)

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)=100.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.21355  SlogP: 3.56107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969321  Sterimol/B1: 1.969  Sterimol/B2: 5.786  Sterimol/B3: 6.11199
  Sterimol/B4: 6.43532  Sterimol/L: 18.4628 
 
 Surface and Volume Properties
  Accessible surface: 669.597  Positive charged surface: 404.688  Negative charged surface: 264.909  Volume: 374.5
  Hydrophobic surface: 553.116  Hydrophilic surface: 116.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.