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PUBCHEM-ZINC06520208

 MMsINC code: MMs03778717
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   S(C=1N(CSC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C13H14N2O2S2/c1-9-11(16)14-13(17)15(8-18-2)12(9)19-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.19189  SlogP: 2.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351982  Sterimol/B1: 2.28735  Sterimol/B2: 2.4324  Sterimol/B3: 6.56704
  Sterimol/B4: 7.63322  Sterimol/L: 11.772 
 
 Surface and Volume Properties
  Accessible surface: 470.905  Positive charged surface: 244.66  Negative charged surface: 226.246  Volume: 261.875
  Hydrophobic surface: 307.478  Hydrophilic surface: 163.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.