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


CHEMDIV-ZINC01088664

 MMsINC code: MMs00862526
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O3S/c1-3-19(16-7-5-4-6-8-16)20(26)24-17-9-11-18(12-10-17)29(27,28)25-21-22-14-13-15(2)23-21/h4-14,19H,3H2,1-2H3,(H,24,26)(H,22,23,25)/t19-/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)=40.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.61316  SlogP: 3.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815381  Sterimol/B1: 2.51187  Sterimol/B2: 3.19207  Sterimol/B3: 5.00371
  Sterimol/B4: 9.05551  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 683.461  Positive charged surface: 411.325  Negative charged surface: 272.135  Volume: 378.5
  Hydrophobic surface: 524.321  Hydrophilic surface: 159.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.