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TIMTEC-ZINC01086411

 MMsINC code: MMs03947052
Type: Neutral
Formula: C15H14O3S2
SMILES:   S1CCSC1=C(C(=O)\C=C\c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H14O3S2/c1-10-2-4-11(5-3-10)6-7-12(16)13(14(17)18)15-19-8-9-20-15/h2-7H,8-9H2,1H3,(H,17,18)/b7-6+

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Potential Energy
Epot(MMFF94)=80.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -5.43489  SlogP: 3.35352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00866371  Sterimol/B1: 2.44252  Sterimol/B2: 2.48825  Sterimol/B3: 4.14588
  Sterimol/B4: 4.58468  Sterimol/L: 17.2473 
 
 Surface and Volume Properties
  Accessible surface: 530.736  Positive charged surface: 303.718  Negative charged surface: 227.018  Volume: 274
  Hydrophobic surface: 359.385  Hydrophilic surface: 171.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03947053
TIMTEC-ZINC01086411