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


COMGENEX-ZINC04573117

 MMsINC code: MMs01148078
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   S1CCN(C(=O)Nc2ccc(SC)cc2)C1c1occc1
InChI:   InChI=1/C15H16N2O2S2/c1-20-12-6-4-11(5-7-12)16-15(18)17-8-10-21-14(17)13-3-2-9-19-13/h2-7,9,14H,8,10H2,1H3,(H,16,18)/t14-/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)=41.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.88452  SlogP: 4.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044763  Sterimol/B1: 3.23065  Sterimol/B2: 3.74749  Sterimol/B3: 5.14704
  Sterimol/B4: 5.48234  Sterimol/L: 15.9725 
 
 Surface and Volume Properties
  Accessible surface: 551.644  Positive charged surface: 300.009  Negative charged surface: 251.635  Volume: 292.5
  Hydrophobic surface: 431.466  Hydrophilic surface: 120.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.