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


NCID-ZINC01669023

 MMsINC code: MMs02305160
Type: Neutral
Formula: C18H27NO3S
SMILES:   S1CC(O)(CC1)C(OC(=O)CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C18H27NO3S/c1-3-19(4-2)12-10-16(20)22-17(15-8-6-5-7-9-15)18(21)11-13-23-14-18/h5-9,17,21H,3-4,10-14H2,1-2H3/t17-,18-/m1/s1

Download   format file 
Drug Similarity  |  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)=77.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.484 g/mol  logS: -3.34079  SlogP: 2.9663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143616  Sterimol/B1: 2.2073  Sterimol/B2: 5.32093  Sterimol/B3: 6.36011
  Sterimol/B4: 6.87333  Sterimol/L: 14.1297 
 
 Surface and Volume Properties
  Accessible surface: 618.912  Positive charged surface: 420.329  Negative charged surface: 198.583  Volume: 339.875
  Hydrophobic surface: 476.157  Hydrophilic surface: 142.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02305161
NCID-ZINC01669023