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


IBS-ZINC01903011

 MMsINC code: MMs01780389
Type: Ionized
Formula: C18H21N4O2S+
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C18H20N4O2S/c1-24-15-5-3-14(4-6-15)13-16-17(23)20-18(25-16)22-11-9-21(10-12-22)8-2-7-19/h3-6,13H,2,8-12H2,1H3/p+1/b16-13+

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)=79.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -3.41145  SlogP: 0.779684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490001  Sterimol/B1: 3.18832  Sterimol/B2: 3.35944  Sterimol/B3: 4.29461
  Sterimol/B4: 4.74324  Sterimol/L: 21.6062 
 
 Surface and Volume Properties
  Accessible surface: 636.764  Positive charged surface: 454.989  Negative charged surface: 181.776  Volume: 344.125
  Hydrophobic surface: 415.933  Hydrophilic surface: 220.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01780388
IBS-ZINC01903011