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ASINEX-ZINC00835123

MMsINC code: MMs00186437

Type: Neutral
Formula: C20H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C20H23N3O5S/c24-20(21-16-8-3-1-4-9-16)15-22(17-10-7-11-18(14-17)23(25)26)29(27,28)19-12-5-2-6-13-19/h2,5-7,10-14,16H,1,3-4,8-9,15H2,(H,21,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.55624  SlogP: 3.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049844  Sterimol/B1: 2.216  Sterimol/B2: 3.05285  Sterimol/B3: 4.94121
  Sterimol/B4: 10.0676  Sterimol/L: 17.1427 
 
 Surface and Volume Properties
  Accessible surface: 644.066  Positive charged surface: 353.665  Negative charged surface: 290.401  Volume: 371
  Hydrophobic surface: 487.68  Hydrophilic surface: 156.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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

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Ions/Tautomers related molecules: no related molecules available.