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


PUBCHEM-ZINC01096282

 MMsINC code: MMs02769069
Type: Neutral
Formula: C27H27N3O6S2
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(NC(=O)C(N(S(=O)(=O)C)c2ccc
(OC)cc2)C)cc1
InChI:   InChI=1/C27H27N3O6S2/c1-19(30(37(3,32)33)22-13-15-23(36-2)16-14-22)27(31)28-21-11-17-24(18-12-21)38(34,35)29-26-10-6-8-20-7-4-5-9-25(20)26/h4-19,29H,1-3H3,(H,28,31)/t19-/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)=148.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.66 g/mol  logS: -7.21218  SlogP: 4.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125961  Sterimol/B1: 2.85183  Sterimol/B2: 4.4744  Sterimol/B3: 7.89746
  Sterimol/B4: 8.41751  Sterimol/L: 17.6111 
 
 Surface and Volume Properties
  Accessible surface: 808.113  Positive charged surface: 444.967  Negative charged surface: 354.591  Volume: 488.125
  Hydrophobic surface: 626.564  Hydrophilic surface: 181.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.