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


ENAMINE-ZINC03350982

 MMsINC code: MMs01389570
Type: Neutral
Formula: C24H24N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)C(C(=O)c1c2c([nH]c1)cccc2)c1cc
ccc1
InChI:   InChI=1/C24H23N3O3S2/c28-24(20-17-25-21-10-5-4-9-19(20)21)23(18-7-2-1-3-8-18)26-12-14-27(15-13-26)32(29,30)22-11-6-16-31-22/h1-11,16-17,23,25H,12-15H2/p+1/t23-/m0/s1

Download   format file 
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)=97.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.606 g/mol  logS: -5.44284  SlogP: 2.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22488  Sterimol/B1: 2.51601  Sterimol/B2: 4.75009  Sterimol/B3: 5.28504
  Sterimol/B4: 9.49674  Sterimol/L: 16.8971 
 
 Surface and Volume Properties
  Accessible surface: 703.27  Positive charged surface: 379.271  Negative charged surface: 319.128  Volume: 428.125
  Hydrophobic surface: 574.352  Hydrophilic surface: 128.918
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01389571
ENAMINE-ZINC03350982