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


PUBCHEM-ZINC03170153

 MMsINC code: MMs03004594
Type: Neutral
Formula: C33H30N5PS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NP\2(=S)N(N=C/C/2=C\2/N(c3c(cccc3)C/2(C
)C)C)c2ccccc2)cc1)C
InChI:   InChI=1/C33H30N5PS2/c1-22-14-19-27-30(20-22)41-32(35-27)23-15-17-24(18-16-23)36-39(40)29(21-34-38(39)25-10-6-5-7-11-25)31-33(2,3)26-12-8-9-13-28(26)37(31)4/h5-21H,1-4H3,(H,36,40)/b31-29-/t39-/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)=234.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.744 g/mol  logS: -10.4707  SlogP: 9.13832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138007  Sterimol/B1: 3.54466  Sterimol/B2: 4.39326  Sterimol/B3: 5.86587
  Sterimol/B4: 11.6886  Sterimol/L: 19.8018 
 
 Surface and Volume Properties
  Accessible surface: 865.952  Positive charged surface: 480.012  Negative charged surface: 385.94  Volume: 555.125
  Hydrophobic surface: 739.862  Hydrophilic surface: 126.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.