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


NCID-ZINC01659923

 MMsINC code: MMs02297409
Type: Neutral
Formula: C9H18N2O3S2
SMILES:   S(CC(NC(=O)NCC)C(OC)=O)CSC
InChI:   InChI=1/C9H18N2O3S2/c1-4-10-9(13)11-7(8(12)14-2)5-16-6-15-3/h7H,4-6H2,1-3H3,(H2,10,11,13)/t7-/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)=6.35823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.386 g/mol  logS: -2.02897  SlogP: 0.9008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863857  Sterimol/B1: 2.9246  Sterimol/B2: 3.39123  Sterimol/B3: 3.49596
  Sterimol/B4: 8.48476  Sterimol/L: 14.8765 
 
 Surface and Volume Properties
  Accessible surface: 527.866  Positive charged surface: 368.83  Negative charged surface: 159.036  Volume: 247.125
  Hydrophobic surface: 344.88  Hydrophilic surface: 182.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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.