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NCID-ZINC01758114

 MMsINC code: MMs02365800
Type: Neutral
Formula: C12H22O4S
SMILES:   S(=O)(=O)(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C
InChI:   InChI=1/C12H22O4S/c1-11(2,3)9(13)7-17(15,16)8-10(14)12(4,5)6/h7-8H2,1-6H3

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Potential Energy
Epot(MMFF94)=30.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.37 g/mol  logS: -1.58975  SlogP: 1.6316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793838  Sterimol/B1: 2.64812  Sterimol/B2: 3.62337  Sterimol/B3: 3.62508
  Sterimol/B4: 4.11669  Sterimol/L: 15.1955 
 
 Surface and Volume Properties
  Accessible surface: 494.827  Positive charged surface: 302.152  Negative charged surface: 192.675  Volume: 255.125
  Hydrophobic surface: 298.555  Hydrophilic surface: 196.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.