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


CHEMDIV-ZINC02493856

 MMsINC code: MMs00881481
Type: Neutral
Formula: C23H21N3O2S2
SMILES:   s1cccc1C(=O)NCCn1cc(SCC(=O)Nc2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H21N3O2S2/c27-22(25-17-7-2-1-3-8-17)16-30-21-15-26(19-10-5-4-9-18(19)21)13-12-24-23(28)20-11-6-14-29-20/h1-11,14-15H,12-13,16H2,(H,24,28)(H,25,27)

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)=80.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.572 g/mol  logS: -6.33376  SlogP: 5.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02302  Sterimol/B1: 3.50375  Sterimol/B2: 3.74064  Sterimol/B3: 3.75196
  Sterimol/B4: 9.74278  Sterimol/L: 21.911 
 
 Surface and Volume Properties
  Accessible surface: 743.413  Positive charged surface: 390.324  Negative charged surface: 347.422  Volume: 406.5
  Hydrophobic surface: 612.763  Hydrophilic surface: 130.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.