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ASINEX-ZINC00135793

 MMsINC code: MMs00081067
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S(Cc1ccc(cc1)C(O)=O)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C16H14N4O2S/c21-15(22)14-8-6-13(7-9-14)11-23-16-17-18-19-20(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -4.35781  SlogP: 3.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542057  Sterimol/B1: 2.42652  Sterimol/B2: 3.04241  Sterimol/B3: 3.75082
  Sterimol/B4: 7.76119  Sterimol/L: 16.6715 
 
 Surface and Volume Properties
  Accessible surface: 566.69  Positive charged surface: 287.036  Negative charged surface: 246.048  Volume: 296.75
  Hydrophobic surface: 393.226  Hydrophilic surface: 173.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00081068
ASINEX-ZINC00135793