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


IBS-ZINC02095637

 MMsINC code: MMs01783480
Type: Neutral
Formula: C32H32N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C=C2CCCC)c
1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C32H32N2O6S/c1-4-5-8-22-18-30(35)40-31-21(3)29(16-15-26(22)31)39-32(36)28(17-23-19-33-27-10-7-6-9-25(23)27)34-41(37,38)24-13-11-20(2)12-14-24/h6-7,9-16,18-19,28,33-34H,4-5,8,17H2,1-3H3/t28-/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)=108.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.682 g/mol  logS: -9.3792  SlogP: 5.77251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07987  Sterimol/B1: 2.33287  Sterimol/B2: 4.01753  Sterimol/B3: 6.82893
  Sterimol/B4: 9.15873  Sterimol/L: 20.4251 
 
 Surface and Volume Properties
  Accessible surface: 822.521  Positive charged surface: 495.87  Negative charged surface: 323.588  Volume: 534.875
  Hydrophobic surface: 615.255  Hydrophilic surface: 207.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.