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


CHEMDIV-ZINC06752379

 MMsINC code: MMs01015582
Type: Neutral
Formula: C18H20N4OS
SMILES:   S(C(CC)C(=O)Nc1c(cccc1C)C)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C18H20N4OS/c1-4-15(17(23)22-16-11(2)6-5-7-12(16)3)24-18-20-13-8-9-19-10-14(13)21-18/h5-10,15H,4H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=89.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.01593  SlogP: 4.08414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171594  Sterimol/B1: 2.36294  Sterimol/B2: 3.29319  Sterimol/B3: 4.96923
  Sterimol/B4: 10.0921  Sterimol/L: 13.8093 
 
 Surface and Volume Properties
  Accessible surface: 575.2  Positive charged surface: 375.687  Negative charged surface: 199.513  Volume: 324.75
  Hydrophobic surface: 447.626  Hydrophilic surface: 127.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01015583
CHEMDIV-ZINC06752379