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SPECS-ZINC04666819

 MMsINC code: MMs03942940
Type: Neutral
Formula: C19H14O2S3
SMILES:   S1\C(\SC(C(OC)=O)=C1c1ccccc1)=C\C(=S)c1ccccc1
InChI:   InChI=1/C19H14O2S3/c1-21-19(20)18-17(14-10-6-3-7-11-14)23-16(24-18)12-15(22)13-8-4-2-5-9-13/h2-12H,1H3/b16-12+

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Potential Energy
Epot(MMFF94)=165.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -7.32457  SlogP: 5.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301393  Sterimol/B1: 2.49494  Sterimol/B2: 2.56822  Sterimol/B3: 4.02126
  Sterimol/B4: 8.98341  Sterimol/L: 17.2717 
 
 Surface and Volume Properties
  Accessible surface: 606.912  Positive charged surface: 325.58  Negative charged surface: 281.332  Volume: 331.25
  Hydrophobic surface: 477.668  Hydrophilic surface: 129.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.