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


CHEMDIV-ZINC06736788

 MMsINC code: MMs01004864
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)NC3CCCCC3)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/c1-13(2)11-18(20(24)22-15-7-5-4-6-8-15)23-28(25,26)16-9-10-17-19(12-16)27-14(3)21-17/h9-10,12-13,15,18,23H,4-8,11H2,1-3H3,(H,22,24)/t18-/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)=40.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -5.10339  SlogP: 3.74662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128259  Sterimol/B1: 2.21564  Sterimol/B2: 3.48895  Sterimol/B3: 6.6303
  Sterimol/B4: 8.73764  Sterimol/L: 17.9973 
 
 Surface and Volume Properties
  Accessible surface: 681.938  Positive charged surface: 426.256  Negative charged surface: 255.682  Volume: 396.875
  Hydrophobic surface: 531.869  Hydrophilic surface: 150.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.