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NCID-ZINC01706513

 MMsINC code: MMs02335002
Type: Neutral
Formula: C14H20O3S
SMILES:   S(OC1CCCCC1c1ccc(cc1)C)(=O)(=O)C
InChI:   InChI=1/C14H20O3S/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)17-18(2,15)16/h7-10,13-14H,3-6H2,1-2H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=56.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -3.40349  SlogP: 2.99742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135522  Sterimol/B1: 3.31164  Sterimol/B2: 4.17259  Sterimol/B3: 5.11172
  Sterimol/B4: 5.29817  Sterimol/L: 12.8448 
 
 Surface and Volume Properties
  Accessible surface: 479.721  Positive charged surface: 295.517  Negative charged surface: 184.204  Volume: 256.125
  Hydrophobic surface: 412.851  Hydrophilic surface: 66.87
 
 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.