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


IBS-ZINC01836730

 MMsINC code: MMs01778552
Type: Neutral
Formula: C30H32N2O4S
SMILES:   S(=O)(=O)(N(CC(O)CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C30H32N2O4S/c1-36-30-20-12-11-19-29(30)32(37(34,35)28-17-9-4-10-18-28)24-27(33)23-31(21-25-13-5-2-6-14-25)22-26-15-7-3-8-16-26/h2-20,27,33H,21-24H2,1H3/t27-/m1/s1

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)=186.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.662 g/mol  logS: -6.40383  SlogP: 5.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223261  Sterimol/B1: 2.14379  Sterimol/B2: 4.60909  Sterimol/B3: 6.88159
  Sterimol/B4: 9.66551  Sterimol/L: 18.4003 
 
 Surface and Volume Properties
  Accessible surface: 786.648  Positive charged surface: 466.572  Negative charged surface: 320.076  Volume: 500
  Hydrophobic surface: 724.551  Hydrophilic surface: 62.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01778553
IBS-ZINC01836730