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


ASINEX-ZINC04848399

 MMsINC code: MMs00378783
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H28N4O3S/c1-15(2)10-11-22-19(27)14-25(17-6-4-16(3)5-7-17)20(28)9-8-18(26)24-21-23-12-13-29-21/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,22,27)(H,23,24,26)

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)=79.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.91853  SlogP: 3.36572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538199  Sterimol/B1: 2.29125  Sterimol/B2: 2.86665  Sterimol/B3: 4.92619
  Sterimol/B4: 10.849  Sterimol/L: 21.7037 
 
 Surface and Volume Properties
  Accessible surface: 744.2  Positive charged surface: 501.646  Negative charged surface: 242.554  Volume: 406.25
  Hydrophobic surface: 564.079  Hydrophilic surface: 180.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.