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PUBCHEM-ZINC05157322

 MMsINC code: MMs03213773
Type: Ionized
Formula: C11H15N2O5S-
SMILES:   S1CC2N(C(O)=O)C(=O)NC2C1CCCCC(=O)[O-]
InChI:   InChI=1/C11H16N2O5S/c14-8(15)4-2-1-3-7-9-6(5-19-7)13(11(17)18)10(16)12-9/h6-7,9H,1-5H2,(H,12,16)(H,14,15)(H,17,18)/p-1/t6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.13652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.316 g/mol  logS: -1.58322  SlogP: -0.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413176  Sterimol/B1: 2.47004  Sterimol/B2: 2.83309  Sterimol/B3: 3.91909
  Sterimol/B4: 6.03815  Sterimol/L: 17.0099 
 
 Surface and Volume Properties
  Accessible surface: 491.15  Positive charged surface: 296.537  Negative charged surface: 194.613  Volume: 242.75
  Hydrophobic surface: 200.178  Hydrophilic surface: 290.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03213772
PUBCHEM-ZINC05157322