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


CHEMDIV-ZINC06798838

 MMsINC code: MMs01027204
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1cc(ccc1)CNC(=O)c1[nH]c2c(ccc(c2)C)c1Sc1ccccc1
InChI:   InChI=1/C23H19ClN2OS/c1-15-10-11-19-20(12-15)26-21(22(19)28-18-8-3-2-4-9-18)23(27)25-14-16-6-5-7-17(24)13-16/h2-13,26H,14H2,1H3,(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)=63.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.7952  SlogP: 6.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105768  Sterimol/B1: 2.25094  Sterimol/B2: 4.46546  Sterimol/B3: 4.99088
  Sterimol/B4: 11.8289  Sterimol/L: 15.9122 
 
 Surface and Volume Properties
  Accessible surface: 688.321  Positive charged surface: 339.736  Negative charged surface: 346.081  Volume: 381
  Hydrophobic surface: 631.055  Hydrophilic surface: 57.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.