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


COMGENEX-ZINC04930972

 MMsINC code: MMs01171144
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(C)(C)C)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4O2S/c1-7-13(3)15(21-18(26)20(4,5)6)16(25)22-19-24-23-17(27-19)14-10-8-12(2)9-11-14/h8-11,13,15H,7H2,1-6H3,(H,21,26)(H,22,24,25)/t13-,15-/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)=86.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -6.71597  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433028  Sterimol/B1: 2.04869  Sterimol/B2: 2.57363  Sterimol/B3: 5.07663
  Sterimol/B4: 8.46123  Sterimol/L: 20.5427 
 
 Surface and Volume Properties
  Accessible surface: 681.537  Positive charged surface: 402.436  Negative charged surface: 279.1  Volume: 382
  Hydrophobic surface: 490.527  Hydrophilic surface: 191.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.