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MDPI-ZINC03843434

 MMsINC code: MMs02176867
Type: Neutral
Formula: C12H8O4S2
SMILES:   S1c2cc(O)c(O)cc2Sc2cc(O)c(O)cc12
InChI:   InChI=1/C12H8O4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,13-16H

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Potential Energy
Epot(MMFF94)=64.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.79068  SlogP: 3.1248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272273  Sterimol/B1: 2.56516  Sterimol/B2: 2.6381  Sterimol/B3: 3.14789
  Sterimol/B4: 5.32189  Sterimol/L: 13.3423 
 
 Surface and Volume Properties
  Accessible surface: 445.229  Positive charged surface: 236.282  Negative charged surface: 208.947  Volume: 222.75
  Hydrophobic surface: 181.839  Hydrophilic surface: 263.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.