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APOLLO-ZINC00039459

 MMsINC code: MMs00042135
Type: Neutral
Formula: C5H5NO2S
SMILES:   s1cnc(C)c1C(O)=O
InChI:   InChI=1/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)

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Potential Energy
Epot(MMFF94)=13.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.166 g/mol  logS: -0.69022  SlogP: 1.14972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342236  Sterimol/B1: 1.99411  Sterimol/B2: 2.18551  Sterimol/B3: 2.51197
  Sterimol/B4: 6.19463  Sterimol/L: 9.28537 
 
 Surface and Volume Properties
  Accessible surface: 295.107  Positive charged surface: 164.835  Negative charged surface: 130.271  Volume: 118.75
  Hydrophobic surface: 157.026  Hydrophilic surface: 138.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00042136
APOLLO-ZINC00039459