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ASINEX-ZINC01019470

 MMsINC code: MMs00227910
Type: Tautomer
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/h2-11,17,26H,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.92673  SlogP: 4.46902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221117  Sterimol/B1: 3.26316  Sterimol/B2: 3.72243  Sterimol/B3: 6.72343
  Sterimol/B4: 7.16261  Sterimol/L: 15.5627 
 
 Surface and Volume Properties
  Accessible surface: 612.084  Positive charged surface: 320.581  Negative charged surface: 291.503  Volume: 348.375
  Hydrophobic surface: 490.107  Hydrophilic surface: 121.977
 
 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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Parent related molecule:


MMs00227909
ASINEX-ZINC01019470