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ENAMINE-ZINC03339847

 MMsINC code: MMs01382451
Type: Neutral
Formula: C13H14O3S
SMILES:   s1cccc1\C=C\C(OC1CCCCC1=O)=O
InChI:   InChI=1/C13H14O3S/c14-11-5-1-2-6-12(11)16-13(15)8-7-10-4-3-9-17-10/h3-4,7-9,12H,1-2,5-6H2/b8-7+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=32.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -3.04652  SlogP: 2.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430156  Sterimol/B1: 3.09728  Sterimol/B2: 3.27401  Sterimol/B3: 3.41501
  Sterimol/B4: 3.66783  Sterimol/L: 16.1834 
 
 Surface and Volume Properties
  Accessible surface: 474.788  Positive charged surface: 250.728  Negative charged surface: 224.06  Volume: 233.875
  Hydrophobic surface: 407.06  Hydrophilic surface: 67.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.