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


IBS-ZINC01900173

 MMsINC code: MMs01780201
Type: Ionized
Formula: C19H24N5O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N\N=C/c1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23N5O3S/c1-16-2-4-18(5-3-16)28(26,27)24-12-10-23(11-13-24)15-19(25)22-21-14-17-6-8-20-9-7-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)/p+1/b21-14-

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)=102.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -2.71627  SlogP: -0.57048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077594  Sterimol/B1: 2.46281  Sterimol/B2: 3.89965  Sterimol/B3: 4.76728
  Sterimol/B4: 7.4678  Sterimol/L: 20.2937 
 
 Surface and Volume Properties
  Accessible surface: 672.657  Positive charged surface: 450.931  Negative charged surface: 221.725  Volume: 378.875
  Hydrophobic surface: 494.312  Hydrophilic surface: 178.345
 
 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:


MMs01780200
IBS-ZINC01900173