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NCID-ZINC01640353

 MMsINC code: MMs02282399
Type: Neutral
Formula: C14H20O3S
SMILES:   S(OC1CC(CCC1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O3S/c1-11-6-8-14(9-7-11)18(15,16)17-13-5-3-4-12(2)10-13/h6-9,12-13H,3-5,10H2,1-2H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=49.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -4.24041  SlogP: 3.27902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793966  Sterimol/B1: 2.62191  Sterimol/B2: 2.91555  Sterimol/B3: 3.8474
  Sterimol/B4: 6.92384  Sterimol/L: 14.4465 
 
 Surface and Volume Properties
  Accessible surface: 484.508  Positive charged surface: 296.19  Negative charged surface: 188.319  Volume: 254.5
  Hydrophobic surface: 391.327  Hydrophilic surface: 93.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.