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NIH-ZINC01050724

 MMsINC code: MMs02522474
Type: Neutral
Formula: C16H17NO4S2
SMILES:   S(C)c1ccc(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C16H17NO4S2/c1-3-21-16(18)12-4-6-13(7-5-12)17-23(19,20)15-10-8-14(22-2)9-11-15/h4-11,17H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=54.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -4.77706  SlogP: 3.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10553  Sterimol/B1: 2.94414  Sterimol/B2: 3.82799  Sterimol/B3: 5.39444
  Sterimol/B4: 6.9273  Sterimol/L: 16.6195 
 
 Surface and Volume Properties
  Accessible surface: 590.697  Positive charged surface: 321.161  Negative charged surface: 269.536  Volume: 311.5
  Hydrophobic surface: 404.95  Hydrophilic surface: 185.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.