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


ENAMINE-ZINC03327329

 MMsINC code: MMs01374227
Type: Neutral
Formula: C20H17N3O3S3
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CC=C)/C/1=N\S(=O)(=O)c1cc
ccc1
InChI:   InChI=1/C20H17N3O3S3/c1-3-13-23-18(24)17(19-22(2)15-11-7-8-12-16(15)27-19)28-20(23)21-29(25,26)14-9-5-4-6-10-14/h3-12H,1,13H2,2H3/b19-17-,21-20-

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)=94.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.572 g/mol  logS: -6.27251  SlogP: 3.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464927  Sterimol/B1: 2.84296  Sterimol/B2: 4.15205  Sterimol/B3: 4.6225
  Sterimol/B4: 6.08563  Sterimol/L: 20.1319 
 
 Surface and Volume Properties
  Accessible surface: 667.504  Positive charged surface: 350.616  Negative charged surface: 316.888  Volume: 380
  Hydrophobic surface: 472.132  Hydrophilic surface: 195.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.