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


CHEMDIV-ZINC06749358

 MMsINC code: MMs01012035
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC1)C)c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C21H24N4O3S/c1-25(14-20(26)22-16-9-5-6-10-16)29(27,28)17-11-12-18-19(13-17)24-21(23-18)15-7-3-2-4-8-15/h2-4,7-8,11-13,16H,5-6,9-10,14H2,1H3,(H,22,26)(H,23,24)

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)=59.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.53229  SlogP: 2.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289103  Sterimol/B1: 2.19951  Sterimol/B2: 3.14691  Sterimol/B3: 4.48328
  Sterimol/B4: 7.1413  Sterimol/L: 22.4002 
 
 Surface and Volume Properties
  Accessible surface: 689.817  Positive charged surface: 438.717  Negative charged surface: 251.101  Volume: 383.875
  Hydrophobic surface: 570.018  Hydrophilic surface: 119.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.