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ASINEX-ZINC04867173

 MMsINC code: MMs00390251
Type: Ionized
Formula: C15H12FN2O4S-
SMILES:   S(=O)(=O)(\N=C(\NCC(=O)[O-])/c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C15H13FN2O4S/c16-12-8-6-11(7-9-12)15(17-10-14(19)20)18-23(21,22)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.335 g/mol  logS: -4.224  SlogP: 0.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098932  Sterimol/B1: 3.6215  Sterimol/B2: 3.75648  Sterimol/B3: 4.62884
  Sterimol/B4: 7.46823  Sterimol/L: 14.3444 
 
 Surface and Volume Properties
  Accessible surface: 544.933  Positive charged surface: 254.555  Negative charged surface: 290.378  Volume: 281.75
  Hydrophobic surface: 394.377  Hydrophilic surface: 150.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00390250
ASINEX-ZINC04867173