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PUBCHEM-ZINC05889235

 MMsINC code: MMs03430823
Type: Ionized
Formula: C4H6NO4S-
SMILES:   SC(C(O)C(=O)[O-])C(=O)N
InChI:   InChI=1/C4H7NO4S/c5-3(7)2(10)1(6)4(8)9/h1-2,6,10H,(H2,5,7)(H,8,9)/p-1/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=22.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.161 g/mol  logS: -0.91131  SlogP: -3.1191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174482  Sterimol/B1: 2.98417  Sterimol/B2: 3.16015  Sterimol/B3: 3.18359
  Sterimol/B4: 4.79668  Sterimol/L: 9.46249 
 
 Surface and Volume Properties
  Accessible surface: 303.666  Positive charged surface: 133.824  Negative charged surface: 169.842  Volume: 124
  Hydrophobic surface: 37.6446  Hydrophilic surface: 266.0214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03430822
PUBCHEM-ZINC05889235