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PUBCHEM-ZINC02857182

 MMsINC code: MMs02941754
Type: Neutral
Formula: C23H19F2N3O3S2
SMILES:   S(Cc1cc(ccc1OC)\C=C(\S(=O)(=O)c1ccccc1)/C#N)c1nc(cc(n1)C)C(F
)F
InChI:   InChI=1/C23H19F2N3O3S2/c1-15-10-20(22(24)25)28-23(27-15)32-14-17-11-16(8-9-21(17)31-2)12-19(13-26)33(29,30)18-6-4-3-5-7-18/h3-12,22H,14H2,1-2H3/b19-12+

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Potential Energy
Epot(MMFF94)=94.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.551 g/mol  logS: -7.55447  SlogP: 5.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757371  Sterimol/B1: 2.17941  Sterimol/B2: 3.61981  Sterimol/B3: 7.03141
  Sterimol/B4: 8.69011  Sterimol/L: 20.4692 
 
 Surface and Volume Properties
  Accessible surface: 760.835  Positive charged surface: 399.37  Negative charged surface: 361.465  Volume: 419.625
  Hydrophobic surface: 514.889  Hydrophilic surface: 245.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.