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


MAYBRIDGE-ZINC01036376

 MMsINC code: MMs02151737
Type: Neutral
Formula: C19H17N5O2S
SMILES:   s1c2c(N=C(N(NC(=O)Nc3ccccc3)C2=O)C)c2c1nc(cc2C)C
InChI:   InChI=1/C19H17N5O2S/c1-10-9-11(2)20-17-14(10)15-16(27-17)18(25)24(12(3)21-15)23-19(26)22-13-7-5-4-6-8-13/h4-9H,1-3H3,(H2,22,23,26)

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)=92.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -5.98941  SlogP: 4.15554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927195  Sterimol/B1: 2.42189  Sterimol/B2: 3.83753  Sterimol/B3: 5.88956
  Sterimol/B4: 6.17705  Sterimol/L: 17.8491 
 
 Surface and Volume Properties
  Accessible surface: 620.614  Positive charged surface: 333.131  Negative charged surface: 281.922  Volume: 340.625
  Hydrophobic surface: 505.583  Hydrophilic surface: 115.031
 
 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.