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NCID-ZINC04723059

 MMsINC code: MMs02398046
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)=75.006 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: 0.215893  Sterimol/B1: 3.36186  Sterimol/B2: 3.76059  Sterimol/B3: 4.05243
  Sterimol/B4: 4.42062  Sterimol/L: 11.7747 
 
 Surface and Volume Properties
  Accessible surface: 394.637  Positive charged surface: 253.691  Negative charged surface: 140.946  Volume: 195.375
  Hydrophobic surface: 227.219  Hydrophilic surface: 167.418
 
 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.