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


IFLAB-ZINC04138761

 MMsINC code: MMs02021179
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C
InChI:   InChI=1/C19H21N5O3S/c1-10-6-7-13(11(2)8-10)22-14(25)9-28-17-15-16(20-12(3)21-17)23(4)19(27)24(5)18(15)26/h6-8H,9H2,1-5H3,(H,22,25)

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)=47.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.89581  SlogP: 2.77446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154181  Sterimol/B1: 2.93461  Sterimol/B2: 3.17215  Sterimol/B3: 4.07876
  Sterimol/B4: 7.40094  Sterimol/L: 19.7502 
 
 Surface and Volume Properties
  Accessible surface: 676.17  Positive charged surface: 469.402  Negative charged surface: 206.768  Volume: 363.5
  Hydrophobic surface: 523.278  Hydrophilic surface: 152.892
 
 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.