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ENAMINE-ZINC03209227

 MMsINC code: MMs01307037
Type: Neutral
Formula: C12H12O3S2
SMILES:   s1cccc1S(Oc1cc(cc(c1)C)C)(=O)=O
InChI:   InChI=1/C12H12O3S2/c1-9-6-10(2)8-11(7-9)15-17(13,14)12-4-3-5-16-12/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=64.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.357 g/mol  logS: -4.39506  SlogP: 3.13264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776056  Sterimol/B1: 1.99045  Sterimol/B2: 2.48674  Sterimol/B3: 4.12805
  Sterimol/B4: 7.9857  Sterimol/L: 13.1232 
 
 Surface and Volume Properties
  Accessible surface: 449.118  Positive charged surface: 213.078  Negative charged surface: 236.04  Volume: 232.75
  Hydrophobic surface: 376.035  Hydrophilic surface: 73.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.