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


PUBCHEM-ZINC04223449

 MMsINC code: MMs03102824
Type: Ionized
Formula: C20H22N3O3S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OCC)=O)c1NC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-3-23-10-9-12-15(11-23)28-18(16(12)20(25)26-4-2)22-17(24)19-21-13-7-5-6-8-14(13)27-19/h5-8H,3-4,9-11H2,1-2H3,(H,22,24)/p+1

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)=58.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.05681  SlogP: 3.01407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186004  Sterimol/B1: 2.32675  Sterimol/B2: 2.55013  Sterimol/B3: 3.71477
  Sterimol/B4: 10.0811  Sterimol/L: 19.7374 
 
 Surface and Volume Properties
  Accessible surface: 674.127  Positive charged surface: 435.696  Negative charged surface: 238.432  Volume: 375.625
  Hydrophobic surface: 519.236  Hydrophilic surface: 154.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03102823
PUBCHEM-ZINC04223449