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


PUBCHEM-ZINC05352960

 MMsINC code: MMs03245981
Type: Neutral
Formula: C16H25NO3S
SMILES:   S1c2c(cccc2OCC(O)CNC(C)(C)C)C(O)CC1
InChI:   InChI=1/C16H25NO3S/c1-16(2,3)17-9-11(18)10-20-14-6-4-5-12-13(19)7-8-21-15(12)14/h4-6,11,13,17-19H,7-10H2,1-3H3/t11-,13+/m0/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)=83.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.446 g/mol  logS: -3.12432  SlogP: 2.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383387  Sterimol/B1: 2.37935  Sterimol/B2: 4.38312  Sterimol/B3: 4.86518
  Sterimol/B4: 5.60012  Sterimol/L: 17.26 
 
 Surface and Volume Properties
  Accessible surface: 574.677  Positive charged surface: 389.172  Negative charged surface: 185.505  Volume: 308.125
  Hydrophobic surface: 390.263  Hydrophilic surface: 184.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03245982
PUBCHEM-ZINC05352960