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


CHEMDIV-ZINC04778520

 MMsINC code: MMs00953190
Type: Neutral
Formula: C19H29N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)C1CCCCC1)C(C)C)CC(OCC)=O
InChI:   InChI=1/C19H29N3O4S/c1-4-26-15(23)10-14-11-27-19(20-14)22-18(25)16(12(2)3)21-17(24)13-8-6-5-7-9-13/h11-13,16H,4-10H2,1-3H3,(H,21,24)(H,20,22,25)/t16-/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)=62.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -4.73951  SlogP: 2.90827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277269  Sterimol/B1: 3.1303  Sterimol/B2: 3.71109  Sterimol/B3: 4.60159
  Sterimol/B4: 6.15362  Sterimol/L: 21.5744 
 
 Surface and Volume Properties
  Accessible surface: 701.18  Positive charged surface: 488.739  Negative charged surface: 212.441  Volume: 378.375
  Hydrophobic surface: 531.513  Hydrophilic surface: 169.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.