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PUBCHEM-ZINC06172281

MMsINC code: MMs03579403

Type: Neutral
Formula: C28H21FN2O3S
SMILES:   S\1C=2N(C(C(C(OCc3ccccc3)=O)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C
/c1ccccc1
InChI:   InChI=1/C28H21FN2O3S/c1-18-24(27(33)34-17-20-10-6-3-7-11-20)25(21-12-14-22(29)15-13-21)31-26(32)23(35-28(31)30-18)16-19-8-4-2-5-9-19/h2-16,25H,17H2,1H3/b23-16+/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=112.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.551 g/mol  logS: -8.05555  SlogP: 6.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151842  Sterimol/B1: 2.39052  Sterimol/B2: 3.72964  Sterimol/B3: 6.0549
  Sterimol/B4: 10.9873  Sterimol/L: 15.5322 
 
 Surface and Volume Properties
  Accessible surface: 723.276  Positive charged surface: 388.881  Negative charged surface: 334.395  Volume: 442.625
  Hydrophobic surface: 625.492  Hydrophilic surface: 97.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.