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


ASINEX-ZINC00922202

 MMsINC code: MMs00221732
Type: Neutral
Formula: C21H24N4O4S2
SMILES:   S(CC(=O)Nc1ccccc1C)c1oc(nn1)-c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H24N4O4S2/c1-4-25(5-2)31(27,28)17-12-10-16(11-13-17)20-23-24-21(29-20)30-14-19(26)22-18-9-7-6-8-15(18)3/h6-13H,4-5,14H2,1-3H3,(H,22,26)

Download   format file 
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)=80.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -7.69993  SlogP: 3.80632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241088  Sterimol/B1: 2.13987  Sterimol/B2: 2.92522  Sterimol/B3: 5.74534
  Sterimol/B4: 5.91699  Sterimol/L: 24.1287 
 
 Surface and Volume Properties
  Accessible surface: 748.772  Positive charged surface: 415.023  Negative charged surface: 333.749  Volume: 414.625
  Hydrophobic surface: 514.966  Hydrophilic surface: 233.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.