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NCID-ZINC04723060

 MMsINC code: MMs02398047
Type: Neutral
Formula: C9H14O4S
SMILES:   S1CC1C1OC2OC(OC2C1O)(C)C
InChI:   InChI=1/C9H14O4S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8,10H,3H2,1-2H3/t4-,5+,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=86.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: -1.84543  SlogP: 0.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144387  Sterimol/B1: 2.10298  Sterimol/B2: 3.53508  Sterimol/B3: 3.98009
  Sterimol/B4: 4.78826  Sterimol/L: 12.4688 
 
 Surface and Volume Properties
  Accessible surface: 409.152  Positive charged surface: 248.071  Negative charged surface: 161.08  Volume: 192.5
  Hydrophobic surface: 220.926  Hydrophilic surface: 188.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.