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


ENAMINE-ZINC03413843

 MMsINC code: MMs01427657
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1c2CCC(Cc2cc1-c1nnc(SC2CCOC2=O)n1CC=C)CC
InChI:   InChI=1/C19H23N3O2S2/c1-3-8-22-17(20-21-19(22)26-15-7-9-24-18(15)23)16-11-13-10-12(4-2)5-6-14(13)25-16/h3,11-12,15H,1,4-10H2,2H3/t12-,15+/m1/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)=64.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -7.183  SlogP: 4.38144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424679  Sterimol/B1: 2.15367  Sterimol/B2: 2.92018  Sterimol/B3: 4.61846
  Sterimol/B4: 7.56265  Sterimol/L: 18.9785 
 
 Surface and Volume Properties
  Accessible surface: 643.065  Positive charged surface: 423.905  Negative charged surface: 219.159  Volume: 360.625
  Hydrophobic surface: 462.19  Hydrophilic surface: 180.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.