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NIH-ZINC00983239

 MMsINC code: MMs02522409
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCc1occc1
InChI:   InChI=1/C18H24N2O4S/c1-14(2)12-20-25(22,23)17-8-5-15(6-9-17)7-10-18(21)19-13-16-4-3-11-24-16/h3-6,8-9,11,14,20H,7,10,12-13H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -3.5626  SlogP: 2.72927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427759  Sterimol/B1: 2.21198  Sterimol/B2: 3.61981  Sterimol/B3: 5.49304
  Sterimol/B4: 5.62127  Sterimol/L: 20.8604 
 
 Surface and Volume Properties
  Accessible surface: 664.578  Positive charged surface: 386.195  Negative charged surface: 278.383  Volume: 344.375
  Hydrophobic surface: 481.983  Hydrophilic surface: 182.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.