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


CHEMDIV-ZINC04762541

 MMsINC code: MMs00949243
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)NCc3cccnc3)c2C)cc1
InChI:   InChI=1/C23H27N3O4S/c1-15-9-16(2)14-26(13-15)31(28,29)19-6-7-21-20(10-19)17(3)22(30-21)23(27)25-12-18-5-4-8-24-11-18/h4-8,10-11,15-16H,9,12-14H2,1-3H3,(H,25,27)/t15-,16-/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)=55.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.87074  SlogP: 3.99922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453199  Sterimol/B1: 2.15632  Sterimol/B2: 3.53658  Sterimol/B3: 4.75718
  Sterimol/B4: 8.13118  Sterimol/L: 20.5511 
 
 Surface and Volume Properties
  Accessible surface: 725.507  Positive charged surface: 486.278  Negative charged surface: 233.301  Volume: 413.625
  Hydrophobic surface: 571.227  Hydrophilic surface: 154.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.