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MAYBRIDGE-ZINC04336711

 MMsINC code: MMs02168859
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CNC(C)(C)C1C(O)=O
InChI:   InChI=1/C6H11NO2S/c1-6(2)4(5(8)9)10-3-7-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.85396  SlogP: 0.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346267  Sterimol/B1: 2.12448  Sterimol/B2: 2.73128  Sterimol/B3: 3.86629
  Sterimol/B4: 5.76198  Sterimol/L: 8.70953 
 
 Surface and Volume Properties
  Accessible surface: 319.283  Positive charged surface: 197.112  Negative charged surface: 122.171  Volume: 145.125
  Hydrophobic surface: 126.695  Hydrophilic surface: 192.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02168860
MAYBRIDGE-ZINC04336711