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


NCID-ZINC01563012

 MMsINC code: MMs02224846
Type: Neutral
Formula: C11H18N2O2S2
SMILES:   S(SCC)C12N(CCC1)C(=O)C(N(C)C2=O)C
InChI:   InChI=1/C11H18N2O2S2/c1-4-16-17-11-6-5-7-13(11)9(14)8(2)12(3)10(11)15/h8H,4-7H2,1-3H3/t8-,11-/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)=88.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.409 g/mol  logS: -3.23098  SlogP: 1.5669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250351  Sterimol/B1: 3.2438  Sterimol/B2: 3.29186  Sterimol/B3: 4.61788
  Sterimol/B4: 6.07829  Sterimol/L: 11.913 
 
 Surface and Volume Properties
  Accessible surface: 456.445  Positive charged surface: 309.451  Negative charged surface: 146.994  Volume: 250.5
  Hydrophobic surface: 313.108  Hydrophilic surface: 143.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.