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


CHEMSTAR-ZINC03991880

 MMsINC code: MMs01086084
Type: Neutral
Formula: C31H26N4O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(N=Nc2cc(C(=O)Nc3ccccc3)c(O)c3c2cccc3)cc1
)c1ccc(cc1)C
InChI:   InChI=1/C31H26N4O4S/c1-20-12-15-24(16-13-20)40(38,39)35-23-14-17-28(21(2)18-23)33-34-29-19-27(30(36)26-11-7-6-10-25(26)29)31(37)32-22-8-4-3-5-9-22/h3-19,35-36H,1-2H3,(H,32,37)/b34-33+

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)=151.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.639 g/mol  logS: -9.05983  SlogP: 7.63074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109172  Sterimol/B1: 2.08338  Sterimol/B2: 5.36355  Sterimol/B3: 8.40853
  Sterimol/B4: 10.0951  Sterimol/L: 19.3805 
 
 Surface and Volume Properties
  Accessible surface: 869.189  Positive charged surface: 459.459  Negative charged surface: 398.113  Volume: 508.75
  Hydrophobic surface: 725.255  Hydrophilic surface: 143.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.