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


IFLAB-ZINC04138881

 MMsINC code: MMs02021239
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)CC
InChI:   InChI=1/C19H21N5O3S/c1-5-13-21-16-15(18(26)24(4)19(27)23(16)3)17(22-13)28-10-14(25)20-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3,(H,20,25)

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)=43.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.62366  SlogP: 2.71999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258033  Sterimol/B1: 2.02343  Sterimol/B2: 2.56575  Sterimol/B3: 4.51798
  Sterimol/B4: 10.0224  Sterimol/L: 18.5291 
 
 Surface and Volume Properties
  Accessible surface: 671.826  Positive charged surface: 469.864  Negative charged surface: 201.962  Volume: 364
  Hydrophobic surface: 499.733  Hydrophilic surface: 172.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.