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PUBCHEM-ZINC06563350

 MMsINC code: MMs03797344
Type: Neutral
Formula: C10H20N2O4S
SMILES:   S(=O)(CCC(NC(=O)NC(C)(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4S/c1-10(2,3)12-9(15)11-7(8(13)14)5-6-17(4)16/h7H,5-6H2,1-4H3,(H,13,14)(H2,11,12,15)/t7-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=15.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.346 g/mol  logS: -1.04422  SlogP: 0.3059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914154  Sterimol/B1: 3.2995  Sterimol/B2: 3.62145  Sterimol/B3: 5.31215
  Sterimol/B4: 5.38145  Sterimol/L: 13.7211 
 
 Surface and Volume Properties
  Accessible surface: 504.078  Positive charged surface: 336.799  Negative charged surface: 167.279  Volume: 247.75
  Hydrophobic surface: 294.338  Hydrophilic surface: 209.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03797345
PUBCHEM-ZINC06563350