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


ENAMINE-ZINC03367685

 MMsINC code: MMs01399635
Type: Neutral
Formula: C18H23N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(C1CCCC1)C2=O
InChI:   InChI=1/C18H23N3O2S2/c1-10(15(19)22)24-18-20-16-14(12-8-4-5-9-13(12)25-16)17(23)21(18)11-6-2-3-7-11/h10-11H,2-9H2,1H3,(H2,19,22)/t10-/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)=64.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.533 g/mol  logS: -5.74881  SlogP: 3.61974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743738  Sterimol/B1: 2.34707  Sterimol/B2: 3.17052  Sterimol/B3: 4.64742
  Sterimol/B4: 8.93772  Sterimol/L: 15.8149 
 
 Surface and Volume Properties
  Accessible surface: 596.916  Positive charged surface: 405.786  Negative charged surface: 191.13  Volume: 342.375
  Hydrophobic surface: 447.026  Hydrophilic surface: 149.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.