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NCID-ZINC01704691

 MMsINC code: MMs02333427
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccccc1C(OCCN(CC)CC)=O
InChI:   InChI=1/C13H20N2O4S/c1-3-15(4-2)9-10-19-13(16)11-7-5-6-8-12(11)20(14,17)18/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.54553  SlogP: 0.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742218  Sterimol/B1: 2.74849  Sterimol/B2: 3.28071  Sterimol/B3: 4.3266
  Sterimol/B4: 6.71235  Sterimol/L: 13.7748 
 
 Surface and Volume Properties
  Accessible surface: 530.259  Positive charged surface: 342.925  Negative charged surface: 187.335  Volume: 274.375
  Hydrophobic surface: 356.391  Hydrophilic surface: 173.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02333428
NCID-ZINC01704691