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


CHEMDIV-ZINC02493860

 MMsINC code: MMs00881483
Type: Neutral
Formula: C20H18N4O2S3
SMILES:   s1cccc1C(=O)NCCn1cc(SCC(=O)Nc2sccn2)c2c1cccc2
InChI:   InChI=1/C20H18N4O2S3/c25-18(23-20-22-8-11-28-20)13-29-17-12-24(15-5-2-1-4-14(15)17)9-7-21-19(26)16-6-3-10-27-16/h1-6,8,10-12H,7,9,13H2,(H,21,26)(H,22,23,25)

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)=62.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.588 g/mol  logS: -5.80513  SlogP: 4.5865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264533  Sterimol/B1: 2.49946  Sterimol/B2: 3.31186  Sterimol/B3: 3.94112
  Sterimol/B4: 10.8852  Sterimol/L: 21.6545 
 
 Surface and Volume Properties
  Accessible surface: 720.612  Positive charged surface: 375.233  Negative charged surface: 339.536  Volume: 386.75
  Hydrophobic surface: 559.331  Hydrophilic surface: 161.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.