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


NCID-ZINC01692343

 MMsINC code: MMs02324094
Type: Neutral
Formula: C18H18N2S
SMILES:   S(c1ccc(cc1)C(C)(C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H18N2S/c1-18(2,3)13-8-10-14(11-9-13)21-17-15-6-4-5-7-16(15)19-12-20-17/h4-12H,1-3H3

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)=72.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.422 g/mol  logS: -7.31052  SlogP: 5.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649057  Sterimol/B1: 2.72826  Sterimol/B2: 3.12676  Sterimol/B3: 4.55696
  Sterimol/B4: 5.29985  Sterimol/L: 16.6489 
 
 Surface and Volume Properties
  Accessible surface: 543.729  Positive charged surface: 328.354  Negative charged surface: 209.795  Volume: 295.5
  Hydrophobic surface: 403.901  Hydrophilic surface: 139.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.