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NCID-ZINC01769423

 MMsINC code: MMs02370831
Type: Neutral
Formula: C12H16O3S
SMILES:   S(OC1CCCC1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H16O3S/c1-10-6-8-12(9-7-10)16(13,14)15-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=41.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -3.20997  SlogP: 2.64292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113829  Sterimol/B1: 2.70482  Sterimol/B2: 3.47916  Sterimol/B3: 3.6027
  Sterimol/B4: 6.43749  Sterimol/L: 13.5365 
 
 Surface and Volume Properties
  Accessible surface: 451.193  Positive charged surface: 267.08  Negative charged surface: 184.112  Volume: 222.75
  Hydrophobic surface: 385.734  Hydrophilic surface: 65.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.