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


NCID-ZINC01693432

 MMsINC code: MMs02324908
Type: Neutral
Formula: C18H17N2PS
SMILES:   S=P(Nc1ccccc1)(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C18H17N2PS/c22-21(18-14-8-3-9-15-18,19-16-10-4-1-5-11-16)20-17-12-6-2-7-13-17/h1-15H,(H2,19,20,22)

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)=104.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.388 g/mol  logS: -5.2217  SlogP: 4.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138916  Sterimol/B1: 3.58662  Sterimol/B2: 3.78221  Sterimol/B3: 5.08073
  Sterimol/B4: 6.57945  Sterimol/L: 15.1558 
 
 Surface and Volume Properties
  Accessible surface: 546.696  Positive charged surface: 290.147  Negative charged surface: 256.549  Volume: 310.75
  Hydrophobic surface: 472.478  Hydrophilic surface: 74.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.