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


NCID-ZINC01579630

 MMsINC code: MMs02237416
Type: Neutral
Formula: C11H23N3O2S
SMILES:   S(CCC(NC(=O)C(N)CCCC)C(=O)N)C
InChI:   InChI=1/C11H23N3O2S/c1-3-4-5-8(12)11(16)14-9(10(13)15)6-7-17-2/h8-9H,3-7,12H2,1-2H3,(H2,13,15)(H,14,16)/t8-,9-/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)=44.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.39 g/mol  logS: -2.4861  SlogP: 0.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955766  Sterimol/B1: 2.31204  Sterimol/B2: 4.24836  Sterimol/B3: 5.46837
  Sterimol/B4: 6.65508  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 535.21  Positive charged surface: 367.608  Negative charged surface: 167.602  Volume: 261
  Hydrophobic surface: 296.944  Hydrophilic surface: 238.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02237417
NCID-ZINC01579630