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


ENAMINE-ZINC07060997

 MMsINC code: MMs01721664
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c(cnc1NC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1)C
InChI:   InChI=1/C20H19N3O3S2/c1-13-10-15-6-3-4-9-18(15)23(13)28(25,26)17-8-5-7-16(11-17)19(24)22-20-21-12-14(2)27-20/h3-9,11-13H,10H2,1-2H3,(H,21,22,24)/t13-/m0/s1

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)=86.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.38813  SlogP: 3.84369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611362  Sterimol/B1: 2.98591  Sterimol/B2: 5.2258  Sterimol/B3: 5.44112
  Sterimol/B4: 6.81056  Sterimol/L: 17.9337 
 
 Surface and Volume Properties
  Accessible surface: 642.75  Positive charged surface: 353.754  Negative charged surface: 288.996  Volume: 364.125
  Hydrophobic surface: 512.178  Hydrophilic surface: 130.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.