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


CHEMBRIDGE-ZINC04846022

 MMsINC code: MMs00802654
Type: Ionized
Formula: C20H24N3O3S+
SMILES:   s1cccc1/C(/O)=C\1/C(N(CC[NH+](CC)CC)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C20H23N3O3S/c1-3-22(4-2)10-11-23-17(14-7-5-9-21-13-14)16(19(25)20(23)26)18(24)15-8-6-12-27-15/h5-9,12-13,17,24H,3-4,10-11H2,1-2H3/p+1/b18-16-/t17-/m1/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)=66.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -2.93905  SlogP: 1.585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125902  Sterimol/B1: 3.29211  Sterimol/B2: 4.41496  Sterimol/B3: 4.75962
  Sterimol/B4: 7.82613  Sterimol/L: 15.2628 
 
 Surface and Volume Properties
  Accessible surface: 620.411  Positive charged surface: 387.406  Negative charged surface: 233.005  Volume: 373.5
  Hydrophobic surface: 432.056  Hydrophilic surface: 188.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00802647
CHEMBRIDGE-ZINC04846022