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ASINEX-ZINC04322938

 MMsINC code: MMs00326015
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC1)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C19H21N3O5S/c23-19(20-15-6-4-5-7-15)14-21(16-10-12-17(13-11-16)22(24)25)28(26,27)18-8-2-1-3-9-18/h1-3,8-13,15H,4-7,14H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.04102  SlogP: 2.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967399  Sterimol/B1: 2.73428  Sterimol/B2: 3.08385  Sterimol/B3: 4.75306
  Sterimol/B4: 11.51  Sterimol/L: 15.9596 
 
 Surface and Volume Properties
  Accessible surface: 648.416  Positive charged surface: 357.624  Negative charged surface: 290.792  Volume: 358
  Hydrophobic surface: 490.651  Hydrophilic surface: 157.765
 
 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.