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


ENAMINE-ZINC06784703

 MMsINC code: MMs01695821
Type: Neutral
Formula: C21H23N3OS2
SMILES:   s1c2c(nc1CSCC(=O)Nc1ccc(N3CCCC3)cc1C)cccc2
InChI:   InChI=1/C21H23N3OS2/c1-15-12-16(24-10-4-5-11-24)8-9-17(15)22-20(25)13-26-14-21-23-18-6-2-3-7-19(18)27-21/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25)

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)=159.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.567 g/mol  logS: -5.50394  SlogP: 5.34322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307587  Sterimol/B1: 2.18993  Sterimol/B2: 3.61937  Sterimol/B3: 4.41155
  Sterimol/B4: 8.49275  Sterimol/L: 21.4077 
 
 Surface and Volume Properties
  Accessible surface: 691.074  Positive charged surface: 437.356  Negative charged surface: 253.718  Volume: 375.5
  Hydrophobic surface: 584.886  Hydrophilic surface: 106.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.