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NCID-ZINC01572345

 MMsINC code: MMs02232120
Type: Neutral
Formula: C11H20N2O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N)CC(O)=O
InChI:   InChI=1/C11H20N2O5S/c1-11(2,3)18-10(17)13-7(9(12)16)4-5-19-6-8(14)15/h7H,4-6H2,1-3H3,(H2,12,16)(H,13,17)(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.356 g/mol  logS: -2.28961  SlogP: 0.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600447  Sterimol/B1: 2.11503  Sterimol/B2: 2.86806  Sterimol/B3: 4.7024
  Sterimol/B4: 8.13056  Sterimol/L: 15.7816 
 
 Surface and Volume Properties
  Accessible surface: 550.034  Positive charged surface: 359.624  Negative charged surface: 190.41  Volume: 265.375
  Hydrophobic surface: 234.087  Hydrophilic surface: 315.947
 
 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


MMs02232121
NCID-ZINC01572345