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NCID-ZINC04723063

 MMsINC code: MMs02398049
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)=83.8469 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: 0.138714  Sterimol/B1: 2.19458  Sterimol/B2: 2.44889  Sterimol/B3: 3.8822
  Sterimol/B4: 5.41436  Sterimol/L: 12.4686 
 
 Surface and Volume Properties
  Accessible surface: 407.846  Positive charged surface: 243.254  Negative charged surface: 164.593  Volume: 192.625
  Hydrophobic surface: 217.045  Hydrophilic surface: 190.801
 
 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.