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NCID-ZINC01725019

 MMsINC code: MMs02348920
Type: Neutral
Formula: C12H18O3S
SMILES:   S(OCC(CC)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H18O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -3.50002  SlogP: 2.74642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123649  Sterimol/B1: 2.90351  Sterimol/B2: 3.59454  Sterimol/B3: 3.61868
  Sterimol/B4: 6.47578  Sterimol/L: 14.0762 
 
 Surface and Volume Properties
  Accessible surface: 474.927  Positive charged surface: 275.711  Negative charged surface: 199.217  Volume: 233.375
  Hydrophobic surface: 362.789  Hydrophilic surface: 112.138
 
 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.