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NCID-ZINC01635217

 MMsINC code: MMs02279011
Type: Neutral
Formula: C8H13NO5S
SMILES:   S1C(C)(C)C(NC1(O)C(O)=O)C(OC)=O
InChI:   InChI=1/C8H13NO5S/c1-7(2)4(5(10)14-3)9-8(13,15-7)6(11)12/h4,9,13H,1-3H3,(H,11,12)/t4-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=69.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.26 g/mol  logS: -1.46601  SlogP: -0.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154014  Sterimol/B1: 2.11469  Sterimol/B2: 3.63554  Sterimol/B3: 4.55623
  Sterimol/B4: 5.2279  Sterimol/L: 12.6097 
 
 Surface and Volume Properties
  Accessible surface: 407.589  Positive charged surface: 259.702  Negative charged surface: 147.887  Volume: 197.5
  Hydrophobic surface: 169.855  Hydrophilic surface: 237.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02279012
NCID-ZINC01635217