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


CHEMDIV-ZINC02186215

 MMsINC code: MMs00871365
Type: Neutral
Formula: C27H25N5O2S4
SMILES:   s1c2cc(NC(=O)CSc3sc4cc(N)ccc4n3)ccc2nc1SCC(=O)Nc1c(cc(cc1C)C
)C
InChI:   InChI=1/C27H25N5O2S4/c1-14-8-15(2)25(16(3)9-14)32-24(34)13-36-27-31-20-7-5-18(11-22(20)38-27)29-23(33)12-35-26-30-19-6-4-17(28)10-21(19)37-26/h4-11H,12-13,28H2,1-3H3,(H,29,33)(H,32,34)

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)=136.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.794 g/mol  logS: -10.51  SlogP: 6.87506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636166  Sterimol/B1: 3.41779  Sterimol/B2: 3.66226  Sterimol/B3: 4.35744
  Sterimol/B4: 5.18409  Sterimol/L: 30.952 
 
 Surface and Volume Properties
  Accessible surface: 919.155  Positive charged surface: 506.535  Negative charged surface: 412.62  Volume: 511.125
  Hydrophobic surface: 668.005  Hydrophilic surface: 251.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.