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AURORAFEINCHEMIE-ZINC04029496

 MMsINC code: MMs00463468
Type: Ionized
Formula: C10H17N2O4S-
SMILES:   S1CC(NC(=O)N)C(O)C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H18N2O4S/c11-10(16)12-6-5-17-7(9(6)15)3-1-2-4-8(13)14/h6-7,9,15H,1-5H2,(H,13,14)(H3,11,12,16)/p-1/t6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.322 g/mol  logS: -1.39202  SlogP: -1.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805532  Sterimol/B1: 2.29589  Sterimol/B2: 2.68541  Sterimol/B3: 4.72828
  Sterimol/B4: 5.42675  Sterimol/L: 16.1289 
 
 Surface and Volume Properties
  Accessible surface: 481.469  Positive charged surface: 310.3  Negative charged surface: 171.169  Volume: 232.875
  Hydrophobic surface: 194.949  Hydrophilic surface: 286.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00463467
AURORAFEINCHEMIE-ZINC04029496