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CHEMDIV-ZINC02463373

 MMsINC code: MMs00877685
Type: Neutral
Formula: C22H19FN2O3S
SMILES:   S1C=2N(C(C(C(OCc3ccccc3)=O)=C(N=2)C)c2ccc(F)cc2)C(=O)C1C
InChI:   InChI=1/C22H19FN2O3S/c1-13-18(21(27)28-12-15-6-4-3-5-7-15)19(16-8-10-17(23)11-9-16)25-20(26)14(2)29-22(25)24-13/h3-11,14,19H,12H2,1-2H3/t14-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=66.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.469 g/mol  logS: -6.6392  SlogP: 4.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158998  Sterimol/B1: 3.17003  Sterimol/B2: 3.56828  Sterimol/B3: 5.31569
  Sterimol/B4: 8.18765  Sterimol/L: 15.6011 
 
 Surface and Volume Properties
  Accessible surface: 608.583  Positive charged surface: 335.783  Negative charged surface: 272.8  Volume: 367.625
  Hydrophobic surface: 473.9  Hydrophilic surface: 134.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.