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


ANALYTICONDISCOVERY-ZINC04151661

 MMsINC code: MMs00029433
Type: Neutral
Formula: C21H26N6O5S2
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2snnc2C)CC1C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C21H26N6O5S2/c1-11-17(34-25-24-11)18(28)23-13-6-8-27(19(29)14-10-33-12(2)22-14)16(9-13)20(30)26-7-4-5-15(26)21(31)32-3/h10,13,15-16H,4-9H2,1-3H3,(H,23,28)/t13-,15+,16-/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)=169.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.608 g/mol  logS: -3.12042  SlogP: 1.17864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875909  Sterimol/B1: 4.07298  Sterimol/B2: 4.27366  Sterimol/B3: 4.48066
  Sterimol/B4: 10.4241  Sterimol/L: 18.5799 
 
 Surface and Volume Properties
  Accessible surface: 744.885  Positive charged surface: 501.599  Negative charged surface: 243.286  Volume: 435.25
  Hydrophobic surface: 627.805  Hydrophilic surface: 117.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.