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


ENAMINE-ZINC03336581

 MMsINC code: MMs01380223
Type: Tautomer
Formula: C15H19N3O3S
SMILES:   s1c2c(N=C(NC2=O)CN2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C15H19N3O3S/c1-2-21-15(20)10-4-3-6-18(8-10)9-12-16-11-5-7-22-13(11)14(19)17-12/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17,19)/t10-/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)=45.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -2.94025  SlogP: 1.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045695  Sterimol/B1: 2.41769  Sterimol/B2: 4.01732  Sterimol/B3: 4.23936
  Sterimol/B4: 5.04118  Sterimol/L: 18.1354 
 
 Surface and Volume Properties
  Accessible surface: 559.225  Positive charged surface: 363.179  Negative charged surface: 196.047  Volume: 293.5
  Hydrophobic surface: 420.051  Hydrophilic surface: 139.174
 
 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:  
   
Parent related molecule:


MMs01380222
ENAMINE-ZINC03336581