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


CHEMDIV-ZINC06800004

 MMsINC code: MMs01028496
Type: Ionized
Formula: C21H24N3O3S+
SMILES:   S1N(C(C(=O)Nc2ccc(cc2)C[NH+]2CCOCC2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15(24-21(26)18-4-2-3-5-19(18)28-24)20(25)22-17-8-6-16(7-9-17)14-23-10-12-27-13-11-23/h2-9,15H,10-14H2,1H3,(H,22,25)/p+1/t15-/m0/s1

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)=92.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -5.16936  SlogP: 1.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051204  Sterimol/B1: 2.31339  Sterimol/B2: 3.44202  Sterimol/B3: 4.50939
  Sterimol/B4: 7.30071  Sterimol/L: 19.9129 
 
 Surface and Volume Properties
  Accessible surface: 686.296  Positive charged surface: 445.011  Negative charged surface: 241.286  Volume: 378.625
  Hydrophobic surface: 578.744  Hydrophilic surface: 107.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01028495
CHEMDIV-ZINC06800004