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


NCID-ZINC01732473

 MMsINC code: MMs02355209
Type: Neutral
Formula: C9H19NO3S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)CCC
InChI:   InChI=1/C9H19NO3S/c1-4-5-14(11,12)10-6-8(2)13-9(3)7-10/h8-9H,4-7H2,1-3H3/t8-,9+

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)=25.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.321 g/mol  logS: -0.94946  SlogP: 0.8354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885407  Sterimol/B1: 2.24874  Sterimol/B2: 4.19807  Sterimol/B3: 4.81026
  Sterimol/B4: 4.81287  Sterimol/L: 13.0415 
 
 Surface and Volume Properties
  Accessible surface: 441.109  Positive charged surface: 310.404  Negative charged surface: 130.705  Volume: 212.75
  Hydrophobic surface: 313.752  Hydrophilic surface: 127.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.