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AURORAFEINCHEMIE-ZINC02435076

 MMsINC code: MMs00453496
Type: Neutral
Formula: C14H20N2O3S
SMILES:   S(CCC(NC(=O)Nc1ccc(cc1C)C)C(O)=O)C
InChI:   InChI=1/C14H20N2O3S/c1-9-4-5-11(10(2)8-9)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -3.25207  SlogP: 2.63124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121209  Sterimol/B1: 2.92029  Sterimol/B2: 4.2378  Sterimol/B3: 5.76438
  Sterimol/B4: 6.53123  Sterimol/L: 16.3254 
 
 Surface and Volume Properties
  Accessible surface: 577.362  Positive charged surface: 347.797  Negative charged surface: 229.564  Volume: 284.125
  Hydrophobic surface: 408.998  Hydrophilic surface: 168.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00453497
AURORAFEINCHEMIE-ZINC02435076