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


IFLAB-ZINC02694279

 MMsINC code: MMs01994586
Type: Neutral
Formula: C27H27N3O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27N3O2S/c1-21-12-13-25-24(18-21)27(26(19-28-25)33(31,32)23-10-6-3-7-11-23)30-16-14-29(15-17-30)20-22-8-4-2-5-9-22/h2-13,18-19H,14-17,20H2,1H3

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)=214.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.598 g/mol  logS: -6.15393  SlogP: 4.96462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165239  Sterimol/B1: 2.64578  Sterimol/B2: 2.87035  Sterimol/B3: 5.90622
  Sterimol/B4: 10.4415  Sterimol/L: 15.7822 
 
 Surface and Volume Properties
  Accessible surface: 686.136  Positive charged surface: 406.489  Negative charged surface: 276.456  Volume: 435
  Hydrophobic surface: 599.785  Hydrophilic surface: 86.351
 
 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


MMs01994587
IFLAB-ZINC02694279