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ASINEX-ZINC00864172

 MMsINC code: MMs00198634
Type: Ionized
Formula: C22H31N2O4S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+]1CCCCC1)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C22H30N2O4S/c1-18-6-12-22(13-7-18)29(26,27)24(19-8-10-21(28-2)11-9-19)17-20(25)16-23-14-4-3-5-15-23/h6-13,20,25H,3-5,14-17H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -4.07171  SlogP: 1.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878207  Sterimol/B1: 2.26319  Sterimol/B2: 2.77309  Sterimol/B3: 5.89139
  Sterimol/B4: 10.4305  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 699.809  Positive charged surface: 500.641  Negative charged surface: 199.168  Volume: 411.625
  Hydrophobic surface: 602.404  Hydrophilic surface: 97.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00198633
ASINEX-ZINC00864172