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PUBCHEM-ZINC06567206

 MMsINC code: MMs03801203
Type: Neutral
Formula: C13H9NOS3
SMILES:   s1c(ccc1-c1sccc1)-c1sc(cc1)C(=O)N
InChI:   InChI=1/C13H9NOS3/c14-13(15)12-6-5-11(18-12)10-4-3-9(17-10)8-2-1-7-16-8/h1-7H,(H2,14,15)

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Potential Energy
Epot(MMFF94)=30.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -5.47913  SlogP: 4.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.40017e-07  Sterimol/B1: 2.191  Sterimol/B2: 2.19386  Sterimol/B3: 3.13272
  Sterimol/B4: 4.86842  Sterimol/L: 17.1945 
 
 Surface and Volume Properties
  Accessible surface: 483.977  Positive charged surface: 206.062  Negative charged surface: 277.916  Volume: 251.875
  Hydrophobic surface: 376.652  Hydrophilic surface: 107.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.