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


PUBCHEM-ZINC05636254

 MMsINC code: MMs03331334
Type: Ionized
Formula: C18H22ClN2OS2+
SMILES:   Clc1cc2CC([NH+]3CCN(CC3)CCO)c3ccsc3Sc2cc1
InChI:   InChI=1/C18H21ClN2OS2/c19-14-1-2-17-13(11-14)12-16(15-3-10-23-18(15)24-17)21-6-4-20(5-7-21)8-9-22/h1-3,10-11,16,22H,4-9,12H2/p+1/t16-/m0/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)=87.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.972 g/mol  logS: -4.80456  SlogP: 2.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110931  Sterimol/B1: 3.91695  Sterimol/B2: 4.10709  Sterimol/B3: 4.14293
  Sterimol/B4: 7.54638  Sterimol/L: 16.5606 
 
 Surface and Volume Properties
  Accessible surface: 598.431  Positive charged surface: 338.243  Negative charged surface: 260.189  Volume: 349.375
  Hydrophobic surface: 547.378  Hydrophilic surface: 51.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03331333
PUBCHEM-ZINC05636254