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ASINEX-ZINC00154949

 MMsINC code: MMs00083100
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(C(C(O)=O)c1ccccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.3014  SlogP: 3.10694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947917  Sterimol/B1: 1.969  Sterimol/B2: 3.61723  Sterimol/B3: 4.51783
  Sterimol/B4: 7.07822  Sterimol/L: 15.0219 
 
 Surface and Volume Properties
  Accessible surface: 497.252  Positive charged surface: 288.468  Negative charged surface: 208.784  Volume: 257
  Hydrophobic surface: 381.785  Hydrophilic surface: 115.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00083101
ASINEX-ZINC00154949