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


IBS-ZINC01243625

 MMsINC code: MMs01763401
Type: Ionized
Formula: C20H26N5O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N\N=C(/C)\c1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O3S/c1-16-3-5-19(6-4-16)29(27,28)25-13-11-24(12-14-25)15-20(26)23-22-17(2)18-7-9-21-10-8-18/h3-10H,11-15H2,1-2H3,(H,23,26)/p+1/b22-17+

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)=103.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -3.02243  SlogP: -0.18038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544029  Sterimol/B1: 2.33022  Sterimol/B2: 2.82337  Sterimol/B3: 5.41248
  Sterimol/B4: 8.59482  Sterimol/L: 19.5901 
 
 Surface and Volume Properties
  Accessible surface: 706.337  Positive charged surface: 475.184  Negative charged surface: 231.153  Volume: 393.5
  Hydrophobic surface: 549.524  Hydrophilic surface: 156.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01763400
IBS-ZINC01243625