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


ENAMINE-ZINC06940124

 MMsINC code: MMs01714732
Type: Neutral
Formula: C18H18N4O2S
SMILES:   s1cc(c2c1nc(nc2N1CC(O)CC1C(=O)N)C)-c1ccccc1
InChI:   InChI=1/C18H18N4O2S/c1-10-20-17(22-8-12(23)7-14(22)16(19)24)15-13(9-25-18(15)21-10)11-5-3-2-4-6-11/h2-6,9,12,14,23H,7-8H2,1H3,(H2,19,24)/t12-,14-/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)=146.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.63664  SlogP: 2.09162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337607  Sterimol/B1: 4.30001  Sterimol/B2: 5.09917  Sterimol/B3: 5.90911
  Sterimol/B4: 6.08437  Sterimol/L: 13.3746 
 
 Surface and Volume Properties
  Accessible surface: 544.031  Positive charged surface: 341.061  Negative charged surface: 199.61  Volume: 320.875
  Hydrophobic surface: 386.854  Hydrophilic surface: 157.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.