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IFLAB-ZINC02947651

 MMsINC code: MMs02003736
Type: Neutral
Formula: C17H12BrFN2OS
SMILES:   Brc1ccccc1C(=O)Nc1sc(cn1)Cc1ccc(F)cc1
InChI:   InChI=1/C17H12BrFN2OS/c18-15-4-2-1-3-14(15)16(22)21-17-20-10-13(23-17)9-11-5-7-12(19)8-6-11/h1-8,10H,9H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.264 g/mol  logS: -6.16746  SlogP: 4.88777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630453  Sterimol/B1: 2.69567  Sterimol/B2: 4.03209  Sterimol/B3: 4.2096
  Sterimol/B4: 6.54817  Sterimol/L: 17.1375 
 
 Surface and Volume Properties
  Accessible surface: 577.404  Positive charged surface: 269.117  Negative charged surface: 308.288  Volume: 310.375
  Hydrophobic surface: 531.704  Hydrophilic surface: 45.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.