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ENAMINE-ZINC02418750

 MMsINC code: MMs01250849
Type: Neutral
Formula: C20H15ClFN3OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NCc2ccc(F)cc2)C)cc1
InChI:   InChI=1/C20H15ClFN3OS/c1-12-17-10-18(19(26)23-11-13-2-6-15(22)7-3-13)27-20(17)25(24-12)16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=86.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -7.21333  SlogP: 5.38432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448505  Sterimol/B1: 2.14435  Sterimol/B2: 3.43183  Sterimol/B3: 3.85644
  Sterimol/B4: 11.2926  Sterimol/L: 16.3791 
 
 Surface and Volume Properties
  Accessible surface: 655.913  Positive charged surface: 290.042  Negative charged surface: 360.194  Volume: 350.5
  Hydrophobic surface: 595.342  Hydrophilic surface: 60.571
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.