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


AURORAFEINCHEMIE-ZINC06667189

 MMsINC code: MMs00479662
Type: Neutral
Formula: C18H22N5O2S+
SMILES:   S(C)C=1N2C(=[N+](CC)C(O)=C(Cc3ccccc3)C2=O)N=C(N=1)NCC
InChI:   InChI=1/C18H21N5O2S/c1-4-19-16-20-17-22(5-2)14(24)13(11-12-9-7-6-8-10-12)15(25)23(17)18(21-16)26-3/h6-10H,4-5,11H2,1-3H3,(H,24,25)/p+1

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)=-75.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -4.94492  SlogP: 1.92737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922949  Sterimol/B1: 3.48276  Sterimol/B2: 4.5799  Sterimol/B3: 5.74972
  Sterimol/B4: 6.77713  Sterimol/L: 16.3 
 
 Surface and Volume Properties
  Accessible surface: 618.808  Positive charged surface: 414.503  Negative charged surface: 204.305  Volume: 349
  Hydrophobic surface: 439.642  Hydrophilic surface: 179.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.