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PUBCHEM-ZINC02570070

 MMsINC code: MMs02902593
Type: Neutral
Formula: C7H13NO2S
SMILES:   S1C(C)(C)C(NC1C)C(O)=O
InChI:   InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -1.3564  SlogP: 0.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216659  Sterimol/B1: 3.19441  Sterimol/B2: 3.49731  Sterimol/B3: 4.11293
  Sterimol/B4: 4.38966  Sterimol/L: 9.69241 
 
 Surface and Volume Properties
  Accessible surface: 349.207  Positive charged surface: 217.138  Negative charged surface: 132.069  Volume: 163.5
  Hydrophobic surface: 165.77  Hydrophilic surface: 183.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02902594
PUBCHEM-ZINC02570070