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


ENAMINE-ZINC03426123

 MMsINC code: MMs01434540
Type: Neutral
Formula: C21H23N4O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC=1NC(=O)c2c(N=1)cccc2)\C=C\c1ccccc
1
InChI:   InChI=1/C21H22N4O3S/c26-21-18-8-4-5-9-19(18)22-20(23-21)16-24-11-13-25(14-12-24)29(27,28)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2,(H,22,23,26)/p+1/b15-10+

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)=74.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.1383  SlogP: 0.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813439  Sterimol/B1: 2.60587  Sterimol/B2: 3.87971  Sterimol/B3: 4.25651
  Sterimol/B4: 8.74142  Sterimol/L: 18.2136 
 
 Surface and Volume Properties
  Accessible surface: 669.24  Positive charged surface: 402.668  Negative charged surface: 266.571  Volume: 384.75
  Hydrophobic surface: 509.244  Hydrophilic surface: 159.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs01434541
ENAMINE-ZINC03426123