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ENAMINE-ZINC03219622

 MMsINC code: MMs01312581
Type: Neutral
Formula: C21H17FN4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C21H17FN4O3S2/c22-15-9-4-5-10-16(15)23-21(27)18(13-14-7-2-1-3-8-14)26-31(28,29)19-12-6-11-17-20(19)25-30-24-17/h1-12,18,26H,13H2,(H,23,27)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.522 g/mol  logS: -5.85339  SlogP: 3.35867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185197  Sterimol/B1: 2.96761  Sterimol/B2: 4.48335  Sterimol/B3: 4.58793
  Sterimol/B4: 8.41309  Sterimol/L: 16.2088 
 
 Surface and Volume Properties
  Accessible surface: 636.508  Positive charged surface: 336.336  Negative charged surface: 300.173  Volume: 382.375
  Hydrophobic surface: 487.589  Hydrophilic surface: 148.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.