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


ENAMINE-ZINC03337693

 MMsINC code: MMs01380952
Type: Neutral
Formula: C29H27N3O8S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(OC(=O)c2cc3c(cc2)C(=O)N(c2c
cccc2C)C3=O)C)cc1
InChI:   InChI=1/C29H27N3O8S/c1-18-5-3-4-6-25(18)32-27(34)23-12-7-20(17-24(23)28(32)35)29(36)40-19(2)26(33)30-21-8-10-22(11-9-21)41(37,38)31-13-15-39-16-14-31/h3-12,17,19H,13-16H2,1-2H3,(H,30,33)/t19-/m0/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)=159.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.614 g/mol  logS: -6.82947  SlogP: 3.00052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201129  Sterimol/B1: 2.55473  Sterimol/B2: 2.8021  Sterimol/B3: 5.12929
  Sterimol/B4: 8.50098  Sterimol/L: 27.2894 
 
 Surface and Volume Properties
  Accessible surface: 880.685  Positive charged surface: 507.631  Negative charged surface: 373.054  Volume: 511.375
  Hydrophobic surface: 660.843  Hydrophilic surface: 219.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.