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


ENAMINE-ZINC03207366

 MMsINC code: MMs01306477
Type: Neutral
Formula: C22H29N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(OC1C2CCC(C1)(C)C2(C)C)=O
InChI:   InChI=1/C22H29N3O4S2/c1-21(2)15-7-10-22(21,3)13-17(15)29-20(26)14-8-11-25(12-9-14)31(27,28)18-6-4-5-16-19(18)24-30-23-16/h4-6,14-15,17H,7-13H2,1-3H3/t15-,17+,22+/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)=104.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -5.64175  SlogP: 3.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718308  Sterimol/B1: 2.37937  Sterimol/B2: 4.10022  Sterimol/B3: 4.48443
  Sterimol/B4: 6.6231  Sterimol/L: 18.8899 
 
 Surface and Volume Properties
  Accessible surface: 689.319  Positive charged surface: 462.654  Negative charged surface: 226.665  Volume: 415.375
  Hydrophobic surface: 468.279  Hydrophilic surface: 221.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.