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ASINEX-ZINC00794206

 MMsINC code: MMs00166140
Type: Ionized
Formula: C18H23N2O6S-
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1
InChI:   InChI=1/C18H24N2O6S/c21-17(15-3-1-2-4-16(15)18(22)23)19-13-5-7-14(8-6-13)27(24,25)20-9-11-26-12-10-20/h5-8,15-16H,1-4,9-12H2,(H,19,21)(H,22,23)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.456 g/mol  logS: -3.14408  SlogP: 0.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119609  Sterimol/B1: 2.69059  Sterimol/B2: 3.7471  Sterimol/B3: 5.45644
  Sterimol/B4: 6.7808  Sterimol/L: 15.8391 
 
 Surface and Volume Properties
  Accessible surface: 605.881  Positive charged surface: 396.801  Negative charged surface: 209.08  Volume: 349.625
  Hydrophobic surface: 445.234  Hydrophilic surface: 160.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00166139
ASINEX-ZINC00794206