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ASINEX-ZINC00821534

 MMsINC code: MMs00181257
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H21N3O5S/c1-14-5-2-3-12-21(14)28(26,27)18-10-8-15(9-11-18)19(23)20-16-6-4-7-17(13-16)22(24)25/h4,6-11,13-14H,2-3,5,12H2,1H3,(H,20,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.14002  SlogP: 3.4102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496735  Sterimol/B1: 2.18334  Sterimol/B2: 3.50599  Sterimol/B3: 4.72594
  Sterimol/B4: 6.91636  Sterimol/L: 19.0578 
 
 Surface and Volume Properties
  Accessible surface: 635.534  Positive charged surface: 334.275  Negative charged surface: 301.259  Volume: 351.125
  Hydrophobic surface: 453.58  Hydrophilic surface: 181.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.