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NCID-ZINC01725665

 MMsINC code: MMs02349479
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)=69.5915 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: 0.229592  Sterimol/B1: 2.02255  Sterimol/B2: 3.15579  Sterimol/B3: 4.31672
  Sterimol/B4: 5.18022  Sterimol/L: 10.9127 
 
 Surface and Volume Properties
  Accessible surface: 368.934  Positive charged surface: 241.108  Negative charged surface: 127.827  Volume: 192.875
  Hydrophobic surface: 256.039  Hydrophilic surface: 112.895
 
 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.