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


ENAMINE-ZINC02375499

 MMsINC code: MMs01250468
Type: Neutral
Formula: C30H24N4O2S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C30H24N4O2S/c35-37(36,26-19-11-4-12-20-26)34-29(21-28(31-34)23-13-5-1-6-14-23)27-22-33(25-17-9-3-10-18-25)32-30(27)24-15-7-2-8-16-24/h1-22,29,31H/t29-/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)=169.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.614 g/mol  logS: -7.61926  SlogP: 5.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542307  Sterimol/B1: 2.35884  Sterimol/B2: 3.96966  Sterimol/B3: 10.0211
  Sterimol/B4: 10.1807  Sterimol/L: 15.515 
 
 Surface and Volume Properties
  Accessible surface: 799.587  Positive charged surface: 387.091  Negative charged surface: 412.496  Volume: 477.25
  Hydrophobic surface: 724.065  Hydrophilic surface: 75.522
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.