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PUBCHEM-ZINC06635776

 MMsINC code: MMs03832081
Type: Neutral
Formula: C15H17NO4S2
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N(C(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C15H17NO4S2/c1-3-4-5-11(14(18)19)16-13(17)12(22-15(16)21)8-10-7-6-9(2)20-10/h6-8,11H,3-5H2,1-2H3,(H,18,19)/b12-8-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -5.85817  SlogP: 3.43262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116635  Sterimol/B1: 2.16791  Sterimol/B2: 4.2913  Sterimol/B3: 4.71887
  Sterimol/B4: 8.91609  Sterimol/L: 14.6931 
 
 Surface and Volume Properties
  Accessible surface: 572.926  Positive charged surface: 306.649  Negative charged surface: 266.277  Volume: 302.5
  Hydrophobic surface: 358.123  Hydrophilic surface: 214.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03832082
PUBCHEM-ZINC06635776