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AURORAFEINCHEMIE-ZINC02417922

 MMsINC code: MMs00453290
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(CCC(NC(=O)Nc1ccc(cc1)C)C(O)=O)C
InChI:   InChI=1/C13H18N2O3S/c1-9-3-5-10(6-4-9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -3.0916  SlogP: 2.32282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415359  Sterimol/B1: 2.43209  Sterimol/B2: 3.68617  Sterimol/B3: 4.40675
  Sterimol/B4: 6.44728  Sterimol/L: 16.4102 
 
 Surface and Volume Properties
  Accessible surface: 550.801  Positive charged surface: 330.492  Negative charged surface: 220.309  Volume: 266
  Hydrophobic surface: 372.916  Hydrophilic surface: 177.885
 
 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


MMs00453291
AURORAFEINCHEMIE-ZINC02417922