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


PUBCHEM-ZINC03725503

 MMsINC code: MMs03057846
Type: Neutral
Formula: C17H21ClN2OS
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccccc1OCC
InChI:   InChI=1/C17H21ClN2OS/c1-2-21-14-6-4-3-5-13(14)17(15-7-8-16(18)22-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/t17-/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)=97.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.887 g/mol  logS: -4.16982  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23486  Sterimol/B1: 2.42853  Sterimol/B2: 5.87198  Sterimol/B3: 6.17613
  Sterimol/B4: 7.30673  Sterimol/L: 13.5458 
 
 Surface and Volume Properties
  Accessible surface: 563.429  Positive charged surface: 354.809  Negative charged surface: 208.621  Volume: 317
  Hydrophobic surface: 508.657  Hydrophilic surface: 54.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03057847
PUBCHEM-ZINC03725503