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


NCID-ZINC01605181

 MMsINC code: MMs02257452
Type: Neutral
Formula: C10H18N2O2S2
SMILES:   S(CCC1NC(=O)C(NC1=O)CCSC)C
InChI:   InChI=1/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)/t7-,8+

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)=70.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.398 g/mol  logS: -2.47182  SlogP: 0.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551589  Sterimol/B1: 2.67827  Sterimol/B2: 3.72739  Sterimol/B3: 4.25074
  Sterimol/B4: 4.90756  Sterimol/L: 17.3978 
 
 Surface and Volume Properties
  Accessible surface: 498.319  Positive charged surface: 297.567  Negative charged surface: 200.752  Volume: 243.5
  Hydrophobic surface: 306.408  Hydrophilic surface: 191.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.