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


NIH-ZINC06577992

 MMsINC code: MMs02542330
Type: Neutral
Formula: C24H23N5O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCn2c3c(nc12)cccc3)c1c2ncccc2ccc1
InChI:   InChI=1/C24H23N5O3S/c30-23(29-16-15-28-20-8-2-1-7-19(20)26-24(28)29)18-10-13-27(14-11-18)33(31,32)21-9-3-5-17-6-4-12-25-22(17)21/h1-9,12,18H,10-11,13-16H2

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)=82.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.546 g/mol  logS: -5.15057  SlogP: 3.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681656  Sterimol/B1: 3.81356  Sterimol/B2: 4.86691  Sterimol/B3: 4.96387
  Sterimol/B4: 5.01663  Sterimol/L: 20.6439 
 
 Surface and Volume Properties
  Accessible surface: 699.131  Positive charged surface: 430.119  Negative charged surface: 263.827  Volume: 412.125
  Hydrophobic surface: 582.702  Hydrophilic surface: 116.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.