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


ENAMINE-ZINC05753816

 MMsINC code: MMs01637616
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   s1c2N=C(SCC(=O)NCC3OCCC3)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C18H23N3O3S2/c1-3-7-21-17(23)14-9-13(4-2)26-16(14)20-18(21)25-11-15(22)19-10-12-6-5-8-24-12/h3,9,12H,1,4-8,10-11H2,2H3,(H,19,22)/t12-/m0/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)=39.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.97729  SlogP: 2.96817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326461  Sterimol/B1: 2.29157  Sterimol/B2: 2.82399  Sterimol/B3: 3.89923
  Sterimol/B4: 10.6519  Sterimol/L: 18.7278 
 
 Surface and Volume Properties
  Accessible surface: 686.052  Positive charged surface: 459.514  Negative charged surface: 226.538  Volume: 364.375
  Hydrophobic surface: 489.357  Hydrophilic surface: 196.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.