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


CHEMBLOCK-ZINC00108653

 MMsINC code: MMs00498917
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cccc1C1n2c3c(nc2NC(C)=C1C(=O)NC)cccc3
InChI:   InChI=1/C17H16N4OS/c1-10-14(16(22)18-2)15(13-8-5-9-23-13)21-12-7-4-3-6-11(12)20-17(21)19-10/h3-9,15H,1-2H3,(H,18,22)(H,19,20)/t15-/m1/s1

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)=38.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.58109  SlogP: 3.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205973  Sterimol/B1: 2.1468  Sterimol/B2: 3.35095  Sterimol/B3: 5.34991
  Sterimol/B4: 8.48499  Sterimol/L: 14.3211 
 
 Surface and Volume Properties
  Accessible surface: 541.619  Positive charged surface: 327.658  Negative charged surface: 213.962  Volume: 299.375
  Hydrophobic surface: 449.511  Hydrophilic surface: 92.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.