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CHEMBRIDGE-ZINC00624640

 MMsINC code: MMs00636701
Type: Neutral
Formula: C22H22FN3O2S2
SMILES:   s1c2cc(NC(=O)c3ccc(F)cc3)ccc2nc1SCC(=O)NC1CCCCC1
InChI:   InChI=1/C22H22FN3O2S2/c23-15-8-6-14(7-9-15)21(28)25-17-10-11-18-19(12-17)30-22(26-18)29-13-20(27)24-16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=73.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.567 g/mol  logS: -7.60181  SlogP: 5.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145181  Sterimol/B1: 2.96393  Sterimol/B2: 3.42638  Sterimol/B3: 4.26663
  Sterimol/B4: 5.20876  Sterimol/L: 25.3291 
 
 Surface and Volume Properties
  Accessible surface: 732.263  Positive charged surface: 420.231  Negative charged surface: 312.033  Volume: 396.125
  Hydrophobic surface: 597.36  Hydrophilic surface: 134.903
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.