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


CHEMDIV-ZINC06748854

 MMsINC code: MMs01011234
Type: Neutral
Formula: C23H23N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1C)C)C(=O)NCC1OCCC1
InChI:   InChI=1/C23H23N3O2S/c1-14-5-7-18(15(2)10-14)19-13-26-20-8-6-16(11-21(20)29-23(26)25-19)22(27)24-12-17-4-3-9-28-17/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,24,27)/t17-/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)=103.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.09693  SlogP: 4.52954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149406  Sterimol/B1: 2.48446  Sterimol/B2: 3.1635  Sterimol/B3: 3.4164
  Sterimol/B4: 7.47233  Sterimol/L: 22.4277 
 
 Surface and Volume Properties
  Accessible surface: 703.85  Positive charged surface: 426.815  Negative charged surface: 277.035  Volume: 386.75
  Hydrophobic surface: 615.842  Hydrophilic surface: 88.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.