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


NCID-ZINC04428771

 MMsINC code: MMs02387020
Type: Neutral
Formula: C14H32N2O4S2
SMILES:   S(=O)(=O)(CCN(CC)CC)CCS(=O)(=O)CCN(CC)CC
InChI:   InChI=1/C14H32N2O4S2/c1-5-15(6-2)9-11-21(17,18)13-14-22(19,20)12-10-16(7-3)8-4/h5-14H2,1-4H3

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)=14.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.552 g/mol  logS: -0.9175  SlogP: 0.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489243  Sterimol/B1: 2.4565  Sterimol/B2: 3.96307  Sterimol/B3: 4.7603
  Sterimol/B4: 6.20524  Sterimol/L: 19.2306 
 
 Surface and Volume Properties
  Accessible surface: 662.187  Positive charged surface: 447.194  Negative charged surface: 214.993  Volume: 344.875
  Hydrophobic surface: 456.145  Hydrophilic surface: 206.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02387021
NCID-ZINC04428771