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


IBS-ZINC02390594

 MMsINC code: MMs01849005
Type: Neutral
Formula: C25H22N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1cc(OCc2c3c(ccc2)cccc3)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O3S/c1-19-12-14-24(15-13-19)31(28,29)27-26-17-20-6-4-10-23(16-20)30-18-22-9-5-8-21-7-2-3-11-25(21)22/h2-17,27H,18H2,1H3/b26-17+

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)=130.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.528 g/mol  logS: -7.68272  SlogP: 5.30602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410964  Sterimol/B1: 2.2769  Sterimol/B2: 2.56216  Sterimol/B3: 6.02726
  Sterimol/B4: 7.90705  Sterimol/L: 20.8818 
 
 Surface and Volume Properties
  Accessible surface: 736.432  Positive charged surface: 384.767  Negative charged surface: 341.053  Volume: 407.375
  Hydrophobic surface: 623.371  Hydrophilic surface: 113.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.