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


CHEMBRIDGE-ZINC00540251

 MMsINC code: MMs00631642
Type: Neutral
Formula: C15H22N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CC(CCC1)C
InChI:   InChI=1/C15H22N2O2S/c1-11-5-4-6-17(10-11)15(20)16-12-7-13(18-2)9-14(8-12)19-3/h7-9,11H,4-6,10H2,1-3H3,(H,16,20)/t11-/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)=74.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -3.83246  SlogP: 3.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100112  Sterimol/B1: 4.14414  Sterimol/B2: 4.48532  Sterimol/B3: 5.29433
  Sterimol/B4: 5.4452  Sterimol/L: 15.6034 
 
 Surface and Volume Properties
  Accessible surface: 542.731  Positive charged surface: 398.086  Negative charged surface: 144.646  Volume: 289.375
  Hydrophobic surface: 420.413  Hydrophilic surface: 122.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.