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


COMGENEX-ZINC04172637

 MMsINC code: MMs01130056
Type: Neutral
Formula: C17H23N3O2S2
SMILES:   s1cccc1Cn1c(cnc1SCC(=O)N1CCC(CC1)C)CO
InChI:   InChI=1/C17H23N3O2S2/c1-13-4-6-19(7-5-13)16(22)12-24-17-18-9-14(11-21)20(17)10-15-3-2-8-23-15/h2-3,8-9,13,21H,4-7,10-12H2,1H3

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)=42.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.522 g/mol  logS: -4.34071  SlogP: 3.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678392  Sterimol/B1: 2.19506  Sterimol/B2: 5.09488  Sterimol/B3: 5.29299
  Sterimol/B4: 5.88743  Sterimol/L: 16.6957 
 
 Surface and Volume Properties
  Accessible surface: 620.771  Positive charged surface: 428.276  Negative charged surface: 192.495  Volume: 344.875
  Hydrophobic surface: 462.217  Hydrophilic surface: 158.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.