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PUBCHEM-ZINC05829609

 MMsINC code: MMs03404674
Type: Ionized
Formula: C7H11N2O4S-
SMILES:   [S-]CC([NH3+])C(=O)NC(CC(=O)[O-])C=O
InChI:   InChI=1/C7H12N2O4S/c8-5(3-14)7(13)9-4(2-10)1-6(11)12/h2,4-5,14H,1,3,8H2,(H,9,13)(H,11,12)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.68093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: -0.7231  SlogP: -4.0325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155247  Sterimol/B1: 3.29874  Sterimol/B2: 3.56545  Sterimol/B3: 3.87163
  Sterimol/B4: 4.35539  Sterimol/L: 12.2809 
 
 Surface and Volume Properties
  Accessible surface: 404.322  Positive charged surface: 211.484  Negative charged surface: 192.838  Volume: 185.5
  Hydrophobic surface: 122.5  Hydrophilic surface: 281.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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:


MMs03404673
PUBCHEM-ZINC05829609