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


CHEMDIV-ZINC00422906

 MMsINC code: MMs00850117
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2c(N=C3N(C=CC=C3C(=O)NC3CCCCC3C)C2=O)cc1
InChI:   InChI=1/C18H19N3O2S/c1-11-5-2-3-7-13(11)20-17(22)12-6-4-9-21-16(12)19-14-8-10-24-15(14)18(21)23/h4,6,8-11,13H,2-3,5,7H2,1H3,(H,20,22)/t11-,13+/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)=49.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.67443  SlogP: 3.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175837  Sterimol/B1: 2.15467  Sterimol/B2: 5.57299  Sterimol/B3: 6.42269
  Sterimol/B4: 6.74378  Sterimol/L: 12.589 
 
 Surface and Volume Properties
  Accessible surface: 528.261  Positive charged surface: 291.994  Negative charged surface: 236.267  Volume: 313.75
  Hydrophobic surface: 434.307  Hydrophilic surface: 93.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.