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


CHEMDIV-ZINC04872226

 MMsINC code: MMs00958914
Type: Ionized
Formula: C24H48N3O2S+
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CC)C(=O)NCC[NH+](CC(C)C)CC(C)C)C
InChI:   InChI=1/C24H47N3O2S/c1-7-20-8-10-21(11-9-20)23(28)26-22(12-15-30-6)24(29)25-13-14-27(16-18(2)3)17-19(4)5/h18-22H,7-17H2,1-6H3,(H,25,29)(H,26,28)/p+1/t20-,21-,22-/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)=49.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.733 g/mol  logS: -5.34929  SlogP: 2.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882485  Sterimol/B1: 2.68732  Sterimol/B2: 4.13394  Sterimol/B3: 5.54127
  Sterimol/B4: 10.1682  Sterimol/L: 21.453 
 
 Surface and Volume Properties
  Accessible surface: 833.299  Positive charged surface: 628.624  Negative charged surface: 204.676  Volume: 486.75
  Hydrophobic surface: 634.323  Hydrophilic surface: 198.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00958913
CHEMDIV-ZINC04872226