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ENAMINE-ZINC06941396

 MMsINC code: MMs01715146
Type: Neutral
Formula: C16H17NO4S2
SMILES:   S(c1cc(C)c(cc1)C)c1ccc(S(=O)(=O)NCC(O)=O)cc1
InChI:   InChI=1/C16H17NO4S2/c1-11-3-4-14(9-12(11)2)22-13-5-7-15(8-6-13)23(20,21)17-10-16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=45.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -5.0118  SlogP: 2.81754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477303  Sterimol/B1: 2.57181  Sterimol/B2: 3.00169  Sterimol/B3: 4.85843
  Sterimol/B4: 5.7162  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 579.224  Positive charged surface: 303.474  Negative charged surface: 275.751  Volume: 308.5
  Hydrophobic surface: 356.974  Hydrophilic surface: 222.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01715147
ENAMINE-ZINC06941396