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MAYBRIDGE-ZINC04370901

 MMsINC code: MMs02172267
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3393 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: 0.140587  Sterimol/B1: 3.48293  Sterimol/B2: 4.05159  Sterimol/B3: 4.37501
  Sterimol/B4: 5.46802  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 502.142  Positive charged surface: 294.779  Negative charged surface: 207.363  Volume: 276
  Hydrophobic surface: 355.737  Hydrophilic surface: 146.405
 
 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


MMs02172268
MAYBRIDGE-ZINC04370901