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


COMGENEX-ZINC04459073

 MMsINC code: MMs01140365
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H30N4O2S/c1-5-7-8-9-17(26)22-18(15(4)6-2)19(27)23-21-25-24-20(28-21)16-12-10-14(3)11-13-16/h10-13,15,18H,5-9H2,1-4H3,(H,22,26)(H,23,25,27)/t15-,18+/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)=72.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -7.85809  SlogP: 4.56322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282207  Sterimol/B1: 2.52319  Sterimol/B2: 3.47199  Sterimol/B3: 3.63941
  Sterimol/B4: 8.82022  Sterimol/L: 24.2247 
 
 Surface and Volume Properties
  Accessible surface: 735.643  Positive charged surface: 467.457  Negative charged surface: 268.187  Volume: 401.875
  Hydrophobic surface: 557.685  Hydrophilic surface: 177.958
 
 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.