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PUBCHEM-ZINC06503579

 MMsINC code: MMs03772761
Type: Neutral
Formula: C15H19NO3S
SMILES:   S1C(C)(C)C(N(C(=O)C)C1c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H19NO3S/c1-9-5-7-11(8-6-9)13-16(10(2)17)12(14(18)19)15(3,4)20-13/h5-8,12-13H,1-4H3,(H,18,19)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.387 g/mol  logS: -3.57801  SlogP: 2.91622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172157  Sterimol/B1: 3.20946  Sterimol/B2: 3.76212  Sterimol/B3: 4.76972
  Sterimol/B4: 5.98865  Sterimol/L: 13.2773 
 
 Surface and Volume Properties
  Accessible surface: 497.309  Positive charged surface: 285.075  Negative charged surface: 212.234  Volume: 276.75
  Hydrophobic surface: 344.993  Hydrophilic surface: 152.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03772762
PUBCHEM-ZINC06503579