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


ENAMINE-ZINC03285640

 MMsINC code: MMs01350426
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1c(nnc1SCCN1C(=O)c2c(cccc2)C1=O)NC1CCCCC1
InChI:   InChI=1/C18H20N4O2S2/c23-15-13-8-4-5-9-14(13)16(24)22(15)10-11-25-18-21-20-17(26-18)19-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)

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)=30.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -6.55802  SlogP: 3.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446493  Sterimol/B1: 2.48695  Sterimol/B2: 3.13163  Sterimol/B3: 5.06567
  Sterimol/B4: 7.60613  Sterimol/L: 18.9375 
 
 Surface and Volume Properties
  Accessible surface: 656.797  Positive charged surface: 380.877  Negative charged surface: 275.92  Volume: 350.75
  Hydrophobic surface: 482.133  Hydrophilic surface: 174.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.