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ENAMINE-ZINC03352324

 MMsINC code: MMs01390384
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C17H26N2O5S/c1-3-18(4-2)9-14-24-17(20)15-5-7-16(8-6-15)25(21,22)19-10-12-23-13-11-19/h5-8H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -2.52396  SlogP: 1.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906573  Sterimol/B1: 2.47133  Sterimol/B2: 3.48933  Sterimol/B3: 6.3747
  Sterimol/B4: 6.68594  Sterimol/L: 16.6918 
 
 Surface and Volume Properties
  Accessible surface: 631.042  Positive charged surface: 444.396  Negative charged surface: 186.645  Volume: 347
  Hydrophobic surface: 487.033  Hydrophilic surface: 144.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01390385
ENAMINE-ZINC03352324