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


CHEMDIV-ZINC06913571

 MMsINC code: MMs01060157
Type: Neutral
Formula: C23H21ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCc2sccc2)c(C)c1C
InChI:   InChI=1/C23H21ClN2OS/c1-15-16(2)26(14-17-5-8-19(24)9-6-17)22-10-7-18(12-21(15)22)23(27)25-13-20-4-3-11-28-20/h3-12H,13-14H2,1-2H3,(H,25,27)

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)=69.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.953 g/mol  logS: -6.26554  SlogP: 6.48414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582935  Sterimol/B1: 2.27864  Sterimol/B2: 3.70889  Sterimol/B3: 4.59983
  Sterimol/B4: 10.5531  Sterimol/L: 17.5559 
 
 Surface and Volume Properties
  Accessible surface: 680.934  Positive charged surface: 325.738  Negative charged surface: 349.39  Volume: 385.125
  Hydrophobic surface: 617.701  Hydrophilic surface: 63.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.