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


IBS-ZINC01278510

 MMsINC code: MMs01765764
Type: Neutral
Formula: C15H14N3O2S+
SMILES:   S1C=C(N2CC[N+](=C12)C)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C15H14N3O2S/c1-16-6-7-17-10(9-21-15(16)17)8-18-13(19)11-4-2-3-5-12(11)14(18)20/h2-5,9H,6-8H2,1H3/q+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)=64.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.05363  SlogP: 1.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130475  Sterimol/B1: 2.18919  Sterimol/B2: 3.01099  Sterimol/B3: 5.03664
  Sterimol/B4: 6.41829  Sterimol/L: 14.0765 
 
 Surface and Volume Properties
  Accessible surface: 492.765  Positive charged surface: 319.232  Negative charged surface: 173.533  Volume: 270.875
  Hydrophobic surface: 328.829  Hydrophilic surface: 163.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.