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AURORAFEINCHEMIE-ZINC02419311

 MMsINC code: MMs00453316
Type: Ionized
Formula: C10H19N2O3S-
SMILES:   S(CCC(NC(=O)NC(CC)C)C(=O)[O-])C
InChI:   InChI=1/C10H20N2O3S/c1-4-7(2)11-10(15)12-8(9(13)14)5-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.46879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.339 g/mol  logS: -1.91046  SlogP: -0.0443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905871  Sterimol/B1: 2.45981  Sterimol/B2: 3.21122  Sterimol/B3: 3.86441
  Sterimol/B4: 7.84148  Sterimol/L: 12.4153 
 
 Surface and Volume Properties
  Accessible surface: 477.836  Positive charged surface: 287.803  Negative charged surface: 190.034  Volume: 239.25
  Hydrophobic surface: 272.09  Hydrophilic surface: 205.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00453315
AURORAFEINCHEMIE-ZINC02419311