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


IBS-ZINC05485241

 MMsINC code: MMs01952863
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccccc1C)C
InChI:   InChI=1/C18H19N3S/c1-11-7-3-5-9-14(11)21-17-16-13-8-4-6-10-15(13)22-18(16)20-12(2)19-17/h3,5,7,9H,4,6,8,10H2,1-2H3,(H,19,20,21)

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)=79.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -5.72582  SlogP: 4.93048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419115  Sterimol/B1: 2.16887  Sterimol/B2: 2.17465  Sterimol/B3: 3.85281
  Sterimol/B4: 9.58646  Sterimol/L: 14.3084 
 
 Surface and Volume Properties
  Accessible surface: 534.328  Positive charged surface: 333.294  Negative charged surface: 195.745  Volume: 301.375
  Hydrophobic surface: 491.591  Hydrophilic surface: 42.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.