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PUBCHEM-ZINC06761775

 MMsINC code: MMs03855102
Type: Neutral
Formula: C9H17NO6S2
SMILES:   S(SCC(NC(OC(C)(C)C)=O)C(O)=O)(=O)(=O)C
InChI:   InChI=1/C9H17NO6S2/c1-9(2,3)16-8(13)10-6(7(11)12)5-17-18(4,14)15/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.368 g/mol  logS: -2.03237  SlogP: 0.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968765  Sterimol/B1: 2.2965  Sterimol/B2: 3.46486  Sterimol/B3: 4.46092
  Sterimol/B4: 6.77431  Sterimol/L: 13.8446 
 
 Surface and Volume Properties
  Accessible surface: 503.804  Positive charged surface: 279.798  Negative charged surface: 224.006  Volume: 248.375
  Hydrophobic surface: 236.064  Hydrophilic surface: 267.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03855103
PUBCHEM-ZINC06761775