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


ENAMINE-ZINC02643827

 MMsINC code: MMs01270677
Type: Neutral
Formula: C27H31NO6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(OCC1=CC(Oc2c1cc(C(C)C)c(c
2)C)=O)=O
InChI:   InChI=1/C27H31NO6S/c1-6-28(7-2)35(31,32)22-11-8-20(9-12-22)10-13-26(29)33-17-21-15-27(30)34-25-14-19(5)23(18(3)4)16-24(21)25/h8-16,18H,6-7,17H2,1-5H3/b13-10+

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)=96.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.612 g/mol  logS: -8.00874  SlogP: 4.70792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242681  Sterimol/B1: 2.38472  Sterimol/B2: 4.68227  Sterimol/B3: 5.46152
  Sterimol/B4: 6.66684  Sterimol/L: 23.6505 
 
 Surface and Volume Properties
  Accessible surface: 814.664  Positive charged surface: 469.419  Negative charged surface: 345.244  Volume: 472.75
  Hydrophobic surface: 572.007  Hydrophilic surface: 242.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.