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AURORAFEINCHEMIE-ZINC06667156

 MMsINC code: MMs00479616
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S=C1NC(C(C(O)=O)=C(N1)C)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O2S/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,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)=28.1702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.79579  SlogP: 1.96792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157472  Sterimol/B1: 2.83924  Sterimol/B2: 4.51176  Sterimol/B3: 4.94551
  Sterimol/B4: 5.91309  Sterimol/L: 12.7744 
 
 Surface and Volume Properties
  Accessible surface: 462.669  Positive charged surface: 255.824  Negative charged surface: 206.845  Volume: 241.375
  Hydrophobic surface: 280.08  Hydrophilic surface: 182.589
 
 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


MMs00479617
AURORAFEINCHEMIE-ZINC06667156