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


CHEMBRIDGE-ZINC04950943

 MMsINC code: MMs00813711
Type: Neutral
Formula: C10H18NO3S-
SMILES:   S(=O)([O-])C(CC(=O)NC1CCCCC1)C
InChI:   InChI=1/C10H19NO3S/c1-8(15(13)14)7-10(12)11-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/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)=-0.97278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.324 g/mol  logS: -1.68493  SlogP: 1.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681056  Sterimol/B1: 2.86048  Sterimol/B2: 3.50754  Sterimol/B3: 3.65835
  Sterimol/B4: 4.50355  Sterimol/L: 13.5558 
 
 Surface and Volume Properties
  Accessible surface: 434.124  Positive charged surface: 297.104  Negative charged surface: 137.02  Volume: 217.75
  Hydrophobic surface: 324.452  Hydrophilic surface: 109.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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.