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PUBCHEM-ZINC04831604

 MMsINC code: MMs03177294
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CCC(N(C1)C)C(O)=O
InChI:   InChI=1/C6H11NO2S/c1-7-4-10-3-2-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.53226  SlogP: 0.4658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184532  Sterimol/B1: 2.94092  Sterimol/B2: 3.02003  Sterimol/B3: 3.06958
  Sterimol/B4: 5.01179  Sterimol/L: 8.79053 
 
 Surface and Volume Properties
  Accessible surface: 326.157  Positive charged surface: 226.948  Negative charged surface: 99.2089  Volume: 146.25
  Hydrophobic surface: 187.305  Hydrophilic surface: 138.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03177295
PUBCHEM-ZINC04831604