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


ASINEX-ZINC00891271

 MMsINC code: MMs00209493
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S=C(Nc1ccccc1OC)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C25H27N3O5S/c1-30-21-7-3-2-6-19(21)27-25(34)28(15-18-5-4-8-31-18)14-17-11-16-12-22-23(33-10-9-32-22)13-20(16)26-24(17)29/h2-3,6-7,11-13,18H,4-5,8-10,14-15H2,1H3,(H,26,29)(H,27,34)/t18-/m0/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)=168.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -6.07653  SlogP: 4.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124185  Sterimol/B1: 2.49257  Sterimol/B2: 3.46929  Sterimol/B3: 7.4661
  Sterimol/B4: 10.5612  Sterimol/L: 18.0142 
 
 Surface and Volume Properties
  Accessible surface: 756.717  Positive charged surface: 552.599  Negative charged surface: 198.943  Volume: 443.875
  Hydrophobic surface: 616.57  Hydrophilic surface: 140.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.