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


ASINEX-ZINC00920919

 MMsINC code: MMs00220999
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OCC)c1NCc1ncccc1)C
InChI:   InChI=1/C24H27N3O2S/c1-3-29-20-10-5-4-9-19(20)27-23(28)22-18-12-11-16(2)14-21(18)30-24(22)26-15-17-8-6-7-13-25-17/h4-10,13,16,26H,3,11-12,14-15H2,1-2H3,(H,27,28)/t16-/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)=107.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.76064  SlogP: 5.79734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152354  Sterimol/B1: 2.27716  Sterimol/B2: 2.50089  Sterimol/B3: 7.2062
  Sterimol/B4: 10.7371  Sterimol/L: 17.2301 
 
 Surface and Volume Properties
  Accessible surface: 741.601  Positive charged surface: 502.208  Negative charged surface: 239.393  Volume: 410.5
  Hydrophobic surface: 644.297  Hydrophilic surface: 97.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.