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ASINEX-ZINC01019470

 MMsINC code: MMs00227909
Type: Neutral
Formula: C21H15FN2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C21H15FN2O3S/c1-12-2-4-14(5-3-12)18(25)16-17(13-6-8-15(22)9-7-13)24(20(27)19(16)26)21-23-10-11-28-21/h2-11,16-17H,1H3/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.82507  SlogP: 3.84222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099061  Sterimol/B1: 3.71922  Sterimol/B2: 3.8582  Sterimol/B3: 4.86729
  Sterimol/B4: 6.14838  Sterimol/L: 16.8923 
 
 Surface and Volume Properties
  Accessible surface: 614.947  Positive charged surface: 304.064  Negative charged surface: 310.883  Volume: 346.875
  Hydrophobic surface: 501.276  Hydrophilic surface: 113.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00227913
ASINEX-ZINC01019470


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MMs00227911
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MMs00227912
ASINEX-ZINC01019470