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


CHEMDIV-ZINC04186346

 MMsINC code: MMs00931554
Type: Neutral
Formula: C12H23N3O4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)NCC(=O)N)C
InChI:   InChI=1/C12H23N3O4S/c1-12(2,3)19-11(18)15-8(5-6-20-4)10(17)14-7-9(13)16/h8H,5-7H2,1-4H3,(H2,13,16)(H,14,17)(H,15,18)/t8-/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)=45.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.399 g/mol  logS: -2.46634  SlogP: 0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562878  Sterimol/B1: 3.29496  Sterimol/B2: 3.47828  Sterimol/B3: 4.82423
  Sterimol/B4: 6.78555  Sterimol/L: 16.3543 
 
 Surface and Volume Properties
  Accessible surface: 567.247  Positive charged surface: 373.116  Negative charged surface: 194.131  Volume: 287.875
  Hydrophobic surface: 285.391  Hydrophilic surface: 281.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.