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


CHEMDIV-ZINC04901690

 MMsINC code: MMs00962253
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1n[nH]c(c1)C)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C18H19N5O3S/c1-13-5-7-15(8-6-13)23(27(25,26)16-4-3-9-19-11-16)12-18(24)20-17-10-14(2)21-22-17/h3-11H,12H2,1-2H3,(H2,20,21,22,24)

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)=69.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -3.3952  SlogP: 2.25554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100719  Sterimol/B1: 2.07658  Sterimol/B2: 3.22281  Sterimol/B3: 4.61031
  Sterimol/B4: 11.1799  Sterimol/L: 16.8572 
 
 Surface and Volume Properties
  Accessible surface: 634.822  Positive charged surface: 390.777  Negative charged surface: 244.045  Volume: 347.875
  Hydrophobic surface: 457.808  Hydrophilic surface: 177.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.