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


COMGENEX-ZINC04781051

 MMsINC code: MMs01159896
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(CC(C)(C)C)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H30N4O3S/c1-13(12-21(3,4)5)11-17(26)22-14(2)18(27)23-20-25-24-19(29-20)15-7-9-16(28-6)10-8-15/h7-10,13-14H,11-12H2,1-6H3,(H,22,26)(H,23,25,27)/t13-,14-/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)=125.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -8.06145  SlogP: 4.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179516  Sterimol/B1: 2.96995  Sterimol/B2: 3.3966  Sterimol/B3: 4.21827
  Sterimol/B4: 5.78485  Sterimol/L: 25.3708 
 
 Surface and Volume Properties
  Accessible surface: 733.927  Positive charged surface: 469.495  Negative charged surface: 264.432  Volume: 406.25
  Hydrophobic surface: 514.651  Hydrophilic surface: 219.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.