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


ENAMINE-ZINC02644582

 MMsINC code: MMs01271186
Type: Ionized
Formula: C17H20N3O2S2+
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C17H19N3O2S2/c1-10-6-20(7-11(2)22-10)8-14-18-16(21)15-12(9-24-17(15)19-14)13-4-3-5-23-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,19,21)/p+1/t10-,11-/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)=59.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -5.02479  SlogP: 1.9421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562172  Sterimol/B1: 3.07401  Sterimol/B2: 3.56159  Sterimol/B3: 4.51771
  Sterimol/B4: 5.12691  Sterimol/L: 18.065 
 
 Surface and Volume Properties
  Accessible surface: 591.132  Positive charged surface: 357.988  Negative charged surface: 233.144  Volume: 330
  Hydrophobic surface: 462.04  Hydrophilic surface: 129.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01271185
ENAMINE-ZINC02644582