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


ENAMINE-ZINC02657495

 MMsINC code: MMs01279965
Type: Neutral
Formula: C26H21N3O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(cccc3)c2CSCc2ccccc2)cc1
InChI:   InChI=1/C26H21N3O4S3/c30-25(28-19-10-12-20(13-11-19)36(31,32)29-26-27-14-15-35-26)24-22(21-8-4-5-9-23(21)33-24)17-34-16-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,27,29)(H,28,30)

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)=85.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.669 g/mol  logS: -8.81967  SlogP: 6.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954809  Sterimol/B1: 2.26781  Sterimol/B2: 3.9772  Sterimol/B3: 6.12304
  Sterimol/B4: 12.9993  Sterimol/L: 19.4235 
 
 Surface and Volume Properties
  Accessible surface: 812.924  Positive charged surface: 449.11  Negative charged surface: 359.132  Volume: 466.25
  Hydrophobic surface: 630.494  Hydrophilic surface: 182.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.