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PUBCHEM-ZINC04652234

 MMsINC code: MMs03146901
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1c(C)c(CC)c(C(O)=O)c1NC(=O)CC
InChI:   InChI=1/C11H15NO3S/c1-4-7-6(3)16-10(9(7)11(14)15)12-8(13)5-2/h4-5H2,1-3H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=38.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.71959  SlogP: 2.66559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558113  Sterimol/B1: 2.0577  Sterimol/B2: 4.14634  Sterimol/B3: 4.61095
  Sterimol/B4: 5.43946  Sterimol/L: 14.0804 
 
 Surface and Volume Properties
  Accessible surface: 455.232  Positive charged surface: 282.302  Negative charged surface: 172.93  Volume: 227.25
  Hydrophobic surface: 294.403  Hydrophilic surface: 160.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03146902
PUBCHEM-ZINC04652234