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


CHEMBRIDGE-ZINC04856112

 MMsINC code: MMs00803582
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S=C(Nc1cc(OC)c(OC)c(OC)c1)N1CC(CCC1)C
InChI:   InChI=1/C16H24N2O3S/c1-11-6-5-7-18(10-11)16(22)17-12-8-13(19-2)15(21-4)14(9-12)20-3/h8-9,11H,5-7,10H2,1-4H3,(H,17,22)/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)=98.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.88284  SlogP: 3.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879204  Sterimol/B1: 3.99893  Sterimol/B2: 5.18024  Sterimol/B3: 5.29504
  Sterimol/B4: 5.54234  Sterimol/L: 15.4776 
 
 Surface and Volume Properties
  Accessible surface: 578.633  Positive charged surface: 449.813  Negative charged surface: 128.82  Volume: 316.5
  Hydrophobic surface: 457.25  Hydrophilic surface: 121.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.