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


ENAMINE-ZINC06657766

 MMsINC code: MMs01694939
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(C(C(=O)NCc1ccc(OC)cc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H23N3O3S/c1-4-5-14-10-16(22)21-18(20-14)25-12(2)17(23)19-11-13-6-8-15(24-3)9-7-13/h6-10,12H,4-5,11H2,1-3H3,(H,19,23)(H,20,21,22)/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=31.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -5.05565  SlogP: 2.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571399  Sterimol/B1: 2.08012  Sterimol/B2: 3.98397  Sterimol/B3: 4.03087
  Sterimol/B4: 9.30987  Sterimol/L: 18.4203 
 
 Surface and Volume Properties
  Accessible surface: 656.086  Positive charged surface: 426.386  Negative charged surface: 229.7  Volume: 345.125
  Hydrophobic surface: 439.512  Hydrophilic surface: 216.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.