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PUBCHEM-ZINC05835679

 MMsINC code: MMs03407885
Type: Ionized
Formula: C15H14NO3S2-
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C15H15NO3S2/c1-9(2)12(14(18)19)16-13(17)11(21-15(16)20)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,18,19)/p-1/b11-8+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -5.22499  SlogP: 1.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155089  Sterimol/B1: 2.25517  Sterimol/B2: 3.67475  Sterimol/B3: 5.82822
  Sterimol/B4: 6.65724  Sterimol/L: 13.4781 
 
 Surface and Volume Properties
  Accessible surface: 522.72  Positive charged surface: 238.021  Negative charged surface: 284.699  Volume: 288.375
  Hydrophobic surface: 308.361  Hydrophilic surface: 214.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03407884
PUBCHEM-ZINC05835679