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


IBS-ZINC02367667

 MMsINC code: MMs01845080
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C20H25N3O3S/c1-3-4-13-26-17-7-5-16(6-8-17)14-18-19(25)21-20(27-18)23-11-9-22(10-12-23)15(2)24/h5-8,14H,3-4,9-13H2,1-2H3/b18-14-

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)=111.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -4.3968  SlogP: 2.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204869  Sterimol/B1: 2.72877  Sterimol/B2: 3.11435  Sterimol/B3: 3.31498
  Sterimol/B4: 9.76602  Sterimol/L: 19.4807 
 
 Surface and Volume Properties
  Accessible surface: 682.742  Positive charged surface: 460.99  Negative charged surface: 221.752  Volume: 368.125
  Hydrophobic surface: 511.363  Hydrophilic surface: 171.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.