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NCID-ZINC00339632

 MMsINC code: MMs02214293
Type: Neutral
Formula: C12H14O3S
SMILES:   S(=O)(=O)(C1CCCCC1=O)c1ccccc1
InChI:   InChI=1/C12H14O3S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.49299  SlogP: 1.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122604  Sterimol/B1: 2.74038  Sterimol/B2: 3.51398  Sterimol/B3: 4.66177
  Sterimol/B4: 5.08965  Sterimol/L: 12.4115 
 
 Surface and Volume Properties
  Accessible surface: 418.923  Positive charged surface: 242.576  Negative charged surface: 176.347  Volume: 218.375
  Hydrophobic surface: 347.855  Hydrophilic surface: 71.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.