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NIH-ZINC02913838

 MMsINC code: MMs02524876
Type: Neutral
Formula: C15H12FN3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C15H12FN3O4S2/c16-10-6-4-9(5-7-10)12(8-14(20)21)19-25(22,23)13-3-1-2-11-15(13)18-24-17-11/h1-7,12,19H,8H2,(H,20,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -3.67325  SlogP: 2.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163254  Sterimol/B1: 2.36364  Sterimol/B2: 2.71152  Sterimol/B3: 5.61617
  Sterimol/B4: 7.46581  Sterimol/L: 14.7316 
 
 Surface and Volume Properties
  Accessible surface: 527.994  Positive charged surface: 284.615  Negative charged surface: 243.379  Volume: 300.875
  Hydrophobic surface: 310.259  Hydrophilic surface: 217.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs02524877
NIH-ZINC02913838