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PUBCHEM-ZINC05833623

 MMsINC code: MMs03406812
Type: Ionized
Formula: C5H8NO2S-
SMILES:   SCC(\N=C/C)C(=O)[O-]
InChI:   InChI=1/C5H9NO2S/c1-2-6-4(3-9)5(7)8/h2,4,9H,3H2,1H3,(H,7,8)/p-1/b6-2+/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=3.08853e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.96997  SlogP: -0.8746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187879  Sterimol/B1: 2.91112  Sterimol/B2: 3.0158  Sterimol/B3: 4.42526
  Sterimol/B4: 4.56951  Sterimol/L: 8.94135 
 
 Surface and Volume Properties
  Accessible surface: 324.42  Positive charged surface: 162.674  Negative charged surface: 161.745  Volume: 132.375
  Hydrophobic surface: 166.648  Hydrophilic surface: 157.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03406809
PUBCHEM-ZINC05833623