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


PUBCHEM-ZINC05310118

 MMsINC code: MMs03236896
Type: Neutral
Formula: C18H18N4S
SMILES:   s1c2c(nc1C(n1nnc3c1cccc3)CCCC)cccc2
InChI:   InChI=1/C18H18N4S/c1-2-3-10-16(18-19-14-9-5-7-12-17(14)23-18)22-15-11-6-4-8-13(15)20-21-22/h4-9,11-12,16H,2-3,10H2,1H3/t16-/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)=55.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.89492  SlogP: 4.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124351  Sterimol/B1: 2.46972  Sterimol/B2: 3.74429  Sterimol/B3: 4.36603
  Sterimol/B4: 9.61993  Sterimol/L: 14.7699 
 
 Surface and Volume Properties
  Accessible surface: 588.348  Positive charged surface: 325.547  Negative charged surface: 262.801  Volume: 313.75
  Hydrophobic surface: 498.982  Hydrophilic surface: 89.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.