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


NCID-ZINC01604677

 MMsINC code: MMs02257093
Type: Neutral
Formula: C10H20N2O4S2
SMILES:   S(C(SCC(N)C(O)=O)C(C)C)CC(N)C(O)=O
InChI:   InChI=1/C10H20N2O4S2/c1-5(2)10(17-3-6(11)8(13)14)18-4-7(12)9(15)16/h5-7,10H,3-4,11-12H2,1-2H3,(H,13,14)(H,15,16)/t6-,7-/m1/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)=66.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.412 g/mol  logS: -1.56018  SlogP: 0.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156554  Sterimol/B1: 2.60634  Sterimol/B2: 2.90361  Sterimol/B3: 4.91505
  Sterimol/B4: 7.56221  Sterimol/L: 13.8049 
 
 Surface and Volume Properties
  Accessible surface: 534.659  Positive charged surface: 358.413  Negative charged surface: 176.247  Volume: 265.75
  Hydrophobic surface: 182.818  Hydrophilic surface: 351.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.