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NIH-ZINC02871620

 MMsINC code: MMs02524607
Type: Neutral
Formula: C16H14FN3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccccc1OC)c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3O3S/c1-23-15-5-3-2-4-13(15)14-10-20(19-16(14)18)24(21,22)12-8-6-11(17)7-9-12/h2-10H,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -4.56576  SlogP: 2.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170448  Sterimol/B1: 2.18937  Sterimol/B2: 4.64554  Sterimol/B3: 4.67318
  Sterimol/B4: 7.59092  Sterimol/L: 14.6086 
 
 Surface and Volume Properties
  Accessible surface: 567.253  Positive charged surface: 312.907  Negative charged surface: 254.346  Volume: 297.25
  Hydrophobic surface: 417.718  Hydrophilic surface: 149.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.