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


COMGENEX-ZINC06688554

 MMsINC code: MMs01183537
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1ccnc1CN(C(=O)C1OC(=O)CC1)C1CCCc2c1cccc2
InChI:   InChI=1/C19H20N2O3S/c22-18-9-8-16(24-18)19(23)21(12-17-20-10-11-25-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-2,4,6,10-11,15-16H,3,5,7-9,12H2/t15-,16+/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)=80.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.43593  SlogP: 3.61677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186028  Sterimol/B1: 2.91729  Sterimol/B2: 4.61139  Sterimol/B3: 5.1159
  Sterimol/B4: 7.10828  Sterimol/L: 13.3871 
 
 Surface and Volume Properties
  Accessible surface: 560.233  Positive charged surface: 332.186  Negative charged surface: 228.048  Volume: 328.375
  Hydrophobic surface: 468.076  Hydrophilic surface: 92.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.