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


ASINEX-ZINC00931572

 MMsINC code: MMs00224926
Type: Neutral
Formula: C22H24ClN3O3S
SMILES:   Clc1cc2NC(=O)C(=Cc2cc1C)CN(Cc1occc1)C(=S)NCC1OCCC1
InChI:   InChI=1/C22H24ClN3O3S/c1-14-8-15-9-16(21(27)25-20(15)10-19(14)23)12-26(13-18-5-3-7-29-18)22(30)24-11-17-4-2-6-28-17/h3,5,7-10,17H,2,4,6,11-13H2,1H3,(H,24,30)(H,25,27)/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)=78.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.971 g/mol  logS: -6.69541  SlogP: 4.39902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925496  Sterimol/B1: 3.68132  Sterimol/B2: 3.79459  Sterimol/B3: 4.93137
  Sterimol/B4: 10.0779  Sterimol/L: 16.5032 
 
 Surface and Volume Properties
  Accessible surface: 699.892  Positive charged surface: 400.047  Negative charged surface: 299.844  Volume: 405.875
  Hydrophobic surface: 570.994  Hydrophilic surface: 128.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.