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


NCID-ZINC01711571

 MMsINC code: MMs02338578
Type: Neutral
Formula: C9H17NO2S
SMILES:   S1(=O)(=O)CC(N2CCCCC2)C1C
InChI:   InChI=1/C9H17NO2S/c1-8-9(7-13(8,11)12)10-5-3-2-4-6-10/h8-9H,2-7H2,1H3/t8-,9+/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)=39.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.8298  SlogP: 0.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231948  Sterimol/B1: 2.16529  Sterimol/B2: 2.41944  Sterimol/B3: 4.7577
  Sterimol/B4: 5.23527  Sterimol/L: 11.2729 
 
 Surface and Volume Properties
  Accessible surface: 389.714  Positive charged surface: 230.3  Negative charged surface: 116.73  Volume: 192.875
  Hydrophobic surface: 290.251  Hydrophilic surface: 99.463
 
 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


MMs02338579
NCID-ZINC01711571