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


ENAMINE-ZINC03515747

 MMsINC code: MMs01485945
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C23H20N4O3S/c1-15-11-16-5-2-3-8-22(16)27(15)31(29,30)20-7-4-6-17(12-20)23(28)25-19-10-9-18-14-24-26-21(18)13-19/h2-10,12-15H,11H2,1H3,(H,24,26)(H,25,28)/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=116.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.88609  SlogP: 3.95507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438833  Sterimol/B1: 2.54178  Sterimol/B2: 3.88045  Sterimol/B3: 4.62834
  Sterimol/B4: 7.48768  Sterimol/L: 20.0424 
 
 Surface and Volume Properties
  Accessible surface: 665.114  Positive charged surface: 371.316  Negative charged surface: 288.392  Volume: 388.125
  Hydrophobic surface: 502.274  Hydrophilic surface: 162.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.