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ASINEX-ZINC00154949

 MMsINC code: MMs00083101
Type: Ionized
Formula: C14H13N2O2S-
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)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -4.56185  SlogP: 1.77224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420269  Sterimol/B1: 2.09861  Sterimol/B2: 3.38027  Sterimol/B3: 4.15937
  Sterimol/B4: 7.25411  Sterimol/L: 14.8904 
 
 Surface and Volume Properties
  Accessible surface: 507.048  Positive charged surface: 264.677  Negative charged surface: 242.371  Volume: 258.125
  Hydrophobic surface: 387.34  Hydrophilic surface: 119.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00083100
ASINEX-ZINC00154949