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


ANALYTICONDISCOVERY-ZINC08253846

 MMsINC code: MMs00038538
Type: Neutral
Formula: C24H23N3O3S
SMILES:   S=C1N(C2C3CC(O)C(OC3=O)C2N1Cc1c2c(n(c1)C)cccc2)c1ccccc1
InChI:   InChI=1/C24H23N3O3S/c1-25-12-14(16-9-5-6-10-18(16)25)13-26-21-20(17-11-19(28)22(21)30-23(17)29)27(24(26)31)15-7-3-2-4-8-15/h2-10,12,17,19-22,28H,11,13H2,1H3/t17-,19-,20-,21-,22+/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)=114.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -5.46894  SlogP: 3.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167765  Sterimol/B1: 2.38911  Sterimol/B2: 3.89262  Sterimol/B3: 4.94361
  Sterimol/B4: 9.04393  Sterimol/L: 14.4232 
 
 Surface and Volume Properties
  Accessible surface: 640.862  Positive charged surface: 388.662  Negative charged surface: 247.563  Volume: 399.75
  Hydrophobic surface: 490.742  Hydrophilic surface: 150.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.