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


ASINEX-ZINC00886925

 MMsINC code: MMs00208326
Type: Neutral
Formula: C23H25ClN2O3S
SMILES:   Clc1c2c(NC(C3C2C=CC3)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(cc1)C
InChI:   InChI=1/C23H25ClN2O3S/c1-15-5-10-20(24)21-18-3-2-4-19(18)23(25-22(15)21)16-6-8-17(9-7-16)30(27,28)26-11-13-29-14-12-26/h2-3,5-10,18-19,23,25H,4,11-14H2,1H3/t18-,19+,23+/m0/s1

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)=148.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.983 g/mol  logS: -4.72038  SlogP: 4.59132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07872  Sterimol/B1: 2.13954  Sterimol/B2: 3.00518  Sterimol/B3: 4.94208
  Sterimol/B4: 7.97989  Sterimol/L: 18.1293 
 
 Surface and Volume Properties
  Accessible surface: 668.998  Positive charged surface: 407.254  Negative charged surface: 261.744  Volume: 398.75
  Hydrophobic surface: 564.278  Hydrophilic surface: 104.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.