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CHEMBRIDGE-ZINC01107236

 MMsINC code: MMs00660764
Type: Neutral
Formula: C22H24FN3OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24FN3OS/c1-27-20-13-9-17(10-14-20)21-24-25-22(26(21)19-5-3-2-4-6-19)28-15-16-7-11-18(23)12-8-16/h7-14,19H,2-6,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -7.77059  SlogP: 6.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062713  Sterimol/B1: 3.0138  Sterimol/B2: 3.63804  Sterimol/B3: 3.94124
  Sterimol/B4: 7.78757  Sterimol/L: 20.6235 
 
 Surface and Volume Properties
  Accessible surface: 674.413  Positive charged surface: 425.717  Negative charged surface: 248.696  Volume: 380
  Hydrophobic surface: 608.58  Hydrophilic surface: 65.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.