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


CHEMDIV-ZINC04936707

 MMsINC code: MMs00971138
Type: Ionized
Formula: C24H28N3O2S+
SMILES:   S(CC(=O)NCC[NH+]1CCc2c(C1)cccc2)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C24H27N3O2S/c1-2-27-21-10-6-5-9-20(21)22(15-24(27)29)30-17-23(28)25-12-14-26-13-11-18-7-3-4-8-19(18)16-26/h3-10,15H,2,11-14,16-17H2,1H3,(H,25,28)/p+1

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)=77.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.49168  SlogP: 2.15097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028896  Sterimol/B1: 3.47231  Sterimol/B2: 3.49311  Sterimol/B3: 4.11576
  Sterimol/B4: 7.03906  Sterimol/L: 21.4473 
 
 Surface and Volume Properties
  Accessible surface: 727.37  Positive charged surface: 476.276  Negative charged surface: 251.094  Volume: 420.5
  Hydrophobic surface: 584.242  Hydrophilic surface: 143.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00971137
CHEMDIV-ZINC04936707