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


CHEMDIV-ZINC05050022

 MMsINC code: MMs00983255
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2-c3c(OCc2cc1C(=O)N(Cc1occc1)CCN(C)C)cccc3C
InChI:   InChI=1/C22H24N2O3S/c1-15-6-4-8-18-20(15)21-16(14-27-18)12-19(28-21)22(25)24(10-9-23(2)3)13-17-7-5-11-26-17/h4-8,11-12H,9-10,13-14H2,1-3H3

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)=163.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.69093  SlogP: 4.94572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120841  Sterimol/B1: 3.07418  Sterimol/B2: 4.57089  Sterimol/B3: 5.04466
  Sterimol/B4: 6.81395  Sterimol/L: 16.2964 
 
 Surface and Volume Properties
  Accessible surface: 633.621  Positive charged surface: 416.231  Negative charged surface: 217.389  Volume: 377.375
  Hydrophobic surface: 565.945  Hydrophilic surface: 67.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00983256
CHEMDIV-ZINC05050022