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


NCID-ZINC04761124

 MMsINC code: MMs02401497
Type: Neutral
Formula: C16H31N3O4S
SMILES:   S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)C(=O)N)C
InChI:   InChI=1/C16H31N3O4S/c1-7-10(2)12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)8-9-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t10-,11-,12+/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)=69.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.507 g/mol  logS: -3.71231  SlogP: 1.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803093  Sterimol/B1: 1.969  Sterimol/B2: 2.49905  Sterimol/B3: 5.57049
  Sterimol/B4: 8.50548  Sterimol/L: 17.2056 
 
 Surface and Volume Properties
  Accessible surface: 647.51  Positive charged surface: 425.66  Negative charged surface: 221.85  Volume: 356.875
  Hydrophobic surface: 373.439  Hydrophilic surface: 274.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.