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NCID-ZINC04776059

 MMsINC code: MMs02404591
Type: Neutral
Formula: C6H9NO4S
SMILES:   S(\C=C/C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C6H9NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h1-2,4H,3,7H2,(H,8,9)(H,10,11)/b2-1-/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=43.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.207 g/mol  logS: -0.53803  SlogP: -0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574508  Sterimol/B1: 2.72651  Sterimol/B2: 2.93348  Sterimol/B3: 2.98376
  Sterimol/B4: 4.17272  Sterimol/L: 12.7373 
 
 Surface and Volume Properties
  Accessible surface: 376.994  Positive charged surface: 222.528  Negative charged surface: 154.467  Volume: 159.5
  Hydrophobic surface: 117.138  Hydrophilic surface: 259.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.