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


NCID-ZINC01655807

 MMsINC code: MMs02294387
Type: Neutral
Formula: C30H34N2O5S
SMILES:   S(=O)(=O)(N1C2C(C=C(N(CC=C)C(OC(C)(C)C)=O)C=C2OCc2ccccc2)C(=
C1)C)c1ccccc1
InChI:   InChI=1/C30H34N2O5S/c1-6-17-31(29(33)37-30(3,4)5)24-18-26-22(2)20-32(38(34,35)25-15-11-8-12-16-25)28(26)27(19-24)36-21-23-13-9-7-10-14-23/h6-16,18-20,26,28H,1,17,21H2,2-5H3/t26-,28-/m1/s1

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)=189.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.677 g/mol  logS: -6.19488  SlogP: 6.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105984  Sterimol/B1: 2.19249  Sterimol/B2: 3.95986  Sterimol/B3: 5.03192
  Sterimol/B4: 12.1972  Sterimol/L: 16.5705 
 
 Surface and Volume Properties
  Accessible surface: 792.252  Positive charged surface: 484.049  Negative charged surface: 308.203  Volume: 514.5
  Hydrophobic surface: 631.823  Hydrophilic surface: 160.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.