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


TIMTEC-ZINC00911871

 MMsINC code: MMs03946619
Type: Neutral
Formula: C21H21N4OS+
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCCCC1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C21H20N4OS/c26-20(13-6-2-1-3-7-13)25-21-24-17-11-10-14(12-18(17)27-21)19-22-15-8-4-5-9-16(15)23-19/h4-5,8-13H,1-3,6-7H2,(H,22,23)(H,24,25,26)/p+1

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)=61.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -7.80931  SlogP: 4.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01082  Sterimol/B1: 2.83959  Sterimol/B2: 3.19749  Sterimol/B3: 3.70474
  Sterimol/B4: 4.55878  Sterimol/L: 22.0635 
 
 Surface and Volume Properties
  Accessible surface: 649.75  Positive charged surface: 410.87  Negative charged surface: 238.88  Volume: 355.125
  Hydrophobic surface: 521.879  Hydrophilic surface: 127.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.