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PUBCHEM-ZINC01855912

 MMsINC code: MMs02828211
Type: Neutral
Formula: C12H15NO3S2
SMILES:   S(Cc1c([O-])c([nH+]cc1CSC(=O)C)C)C(=O)C
InChI:   InChI=1/C12H15NO3S2/c1-7-12(16)11(6-18-9(3)15)10(4-13-7)5-17-8(2)14/h4,16H,5-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=40.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.388 g/mol  logS: -3.03446  SlogP: 3.04512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888635  Sterimol/B1: 2.62113  Sterimol/B2: 3.83168  Sterimol/B3: 5.55007
  Sterimol/B4: 5.70172  Sterimol/L: 13.3113 
 
 Surface and Volume Properties
  Accessible surface: 502.54  Positive charged surface: 295.936  Negative charged surface: 206.604  Volume: 256.375
  Hydrophobic surface: 313.925  Hydrophilic surface: 188.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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.