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ENAMINE-ZINC03231457

 MMsINC code: MMs01319328
Type: Neutral
Formula: C13H12FN3O3S
SMILES:   S(=O)(=O)(NNC(=O)Nc1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C13H12FN3O3S/c14-10-6-8-11(9-7-10)15-13(18)16-17-21(19,20)12-4-2-1-3-5-12/h1-9,17H,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -3.75005  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029918  Sterimol/B1: 2.27749  Sterimol/B2: 3.28663  Sterimol/B3: 4.56769
  Sterimol/B4: 5.20097  Sterimol/L: 16.7614 
 
 Surface and Volume Properties
  Accessible surface: 513.158  Positive charged surface: 237.507  Negative charged surface: 275.651  Volume: 253.125
  Hydrophobic surface: 372.735  Hydrophilic surface: 140.423
 
 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: no related molecules available.