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


CHEMDIV-ZINC04960030

 MMsINC code: MMs00973873
Type: Ionized
Formula: C21H40N5O2S+3
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)C(=O)NCC[NH+](CC)CC)C
InChI:   InChI=1/C21H37N5O2S/c1-5-24(6-2)11-10-22-20(27)21(28)23-17(4)19(18-9-8-16-29-18)26-14-12-25(7-3)13-15-26/h8-9,16-17,19H,5-7,10-15H2,1-4H3,(H,22,27)(H,23,28)/p+3/t17-,19+/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)=122.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.65 g/mol  logS: -2.58843  SlogP: -2.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592512  Sterimol/B1: 2.05802  Sterimol/B2: 2.87119  Sterimol/B3: 6.77328
  Sterimol/B4: 9.34292  Sterimol/L: 21.2183 
 
 Surface and Volume Properties
  Accessible surface: 770.505  Positive charged surface: 577.128  Negative charged surface: 193.377  Volume: 449.75
  Hydrophobic surface: 563.533  Hydrophilic surface: 206.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs00973872
CHEMDIV-ZINC04960030