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NCID-ZINC01739735

 MMsINC code: MMs02359129
Type: Neutral
Formula: C13H12FN3O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChI:   InChI=1/C13H12FN3O3S/c14-11-3-1-2-4-12(11)17-13(18)16-9-5-7-10(8-6-9)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -3.77364  SlogP: 2.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03814  Sterimol/B1: 2.56612  Sterimol/B2: 2.58544  Sterimol/B3: 3.82551
  Sterimol/B4: 5.53913  Sterimol/L: 16.7148 
 
 Surface and Volume Properties
  Accessible surface: 509.612  Positive charged surface: 263.533  Negative charged surface: 246.079  Volume: 253
  Hydrophobic surface: 320.957  Hydrophilic surface: 188.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02359130
NCID-ZINC01739735