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


ENAMINE-ZINC05173415

 MMsINC code: MMs01594985
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C1=NOC2(N(c3c(cccc3)C2(C)C)C)C1
InChI:   InChI=1/C23H29N3O3S/c1-6-26(7-2)30(27,28)18-14-12-17(13-15-18)20-16-23(29-24-20)22(3,4)19-10-8-9-11-21(19)25(23)5/h8-15H,6-7,16H2,1-5H3/t23-/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)=170.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.8812  SlogP: 3.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680188  Sterimol/B1: 2.56128  Sterimol/B2: 2.57115  Sterimol/B3: 5.00797
  Sterimol/B4: 6.57247  Sterimol/L: 19.747 
 
 Surface and Volume Properties
  Accessible surface: 674.874  Positive charged surface: 407.068  Negative charged surface: 267.805  Volume: 408.375
  Hydrophobic surface: 511.911  Hydrophilic surface: 162.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.