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PUBCHEM-ZINC05420132

 MMsINC code: MMs03263637
Type: Neutral
Formula: C9H17NO3S
SMILES:   SC(C(NC=O)C(OC(C)C)=O)(C)C
InChI:   InChI=1/C9H17NO3S/c1-6(2)13-8(12)7(10-5-11)9(3,4)14/h5-7,14H,1-4H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -2.36486  SlogP: 0.761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12519  Sterimol/B1: 2.70623  Sterimol/B2: 2.91793  Sterimol/B3: 4.61251
  Sterimol/B4: 5.55603  Sterimol/L: 11.1394 
 
 Surface and Volume Properties
  Accessible surface: 418.978  Positive charged surface: 272.485  Negative charged surface: 146.493  Volume: 211.375
  Hydrophobic surface: 228.344  Hydrophilic surface: 190.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.