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IFLAB-ZINC05268279

 MMsINC code: MMs02088997
Type: Neutral
Formula: C21H15FN2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)Cc3ccc(F)cc3)ccc1O)cccc2
InChI:   InChI=1/C21H15FN2O2S/c22-14-7-5-13(6-8-14)11-20(26)23-15-9-10-18(25)16(12-15)21-24-17-3-1-2-4-19(17)27-21/h1-10,12,25H,11H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.427 g/mol  logS: -6.72014  SlogP: 4.98917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400003  Sterimol/B1: 3.60234  Sterimol/B2: 3.64966  Sterimol/B3: 3.73549
  Sterimol/B4: 8.45405  Sterimol/L: 16.556 
 
 Surface and Volume Properties
  Accessible surface: 624.867  Positive charged surface: 346.191  Negative charged surface: 278.676  Volume: 338.875
  Hydrophobic surface: 530.21  Hydrophilic surface: 94.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.