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


PUBCHEM-ZINC05748585

 MMsINC code: MMs03369660
Type: Neutral
Formula: C9H20N2O2S
SMILES:   S(=O)(=O)(NC1CC(CCC1)C)N(C)C
InChI:   InChI=1/C9H20N2O2S/c1-8-5-4-6-9(7-8)10-14(12,13)11(2)3/h8-10H,4-7H2,1-3H3/t8-,9+/m0/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)=-24.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.337 g/mol  logS: -1.15823  SlogP: 0.9611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132458  Sterimol/B1: 3.44432  Sterimol/B2: 3.47455  Sterimol/B3: 3.66511
  Sterimol/B4: 4.90475  Sterimol/L: 12.7099 
 
 Surface and Volume Properties
  Accessible surface: 418.497  Positive charged surface: 320.297  Negative charged surface: 98.2002  Volume: 214.25
  Hydrophobic surface: 318.063  Hydrophilic surface: 100.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.