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NCID-ZINC01725666

 MMsINC code: MMs02349480
Type: Neutral
Formula: C9H18O3S
SMILES:   S1(=O)(=O)CCCC1C(O)C(C)(C)C
InChI:   InChI=1/C9H18O3S/c1-9(2,3)8(10)7-5-4-6-13(7,11)12/h7-8,10H,4-6H2,1-3H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.306 g/mol  logS: -0.98407  SlogP: 0.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196998  Sterimol/B1: 2.0071  Sterimol/B2: 3.48409  Sterimol/B3: 4.24116
  Sterimol/B4: 4.73415  Sterimol/L: 10.8805 
 
 Surface and Volume Properties
  Accessible surface: 373.542  Positive charged surface: 239.529  Negative charged surface: 134.014  Volume: 194.625
  Hydrophobic surface: 248.273  Hydrophilic surface: 125.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.