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ENAMINE-ZINC03209580

 MMsINC code: MMs01307159
Type: Neutral
Formula: C28H19F3N2O3S
SMILES:   S\1C=2N(C(C(C(OCc3ccccc3)=O)=C(N=2)C)c2ccc(F)cc2)C(=O)/C/1=C
\c1cc(F)c(F)cc1
InChI:   InChI=1/C28H19F3N2O3S/c1-16-24(27(35)36-15-17-5-3-2-4-6-17)25(19-8-10-20(29)11-9-19)33-26(34)23(37-28(33)32-16)14-18-7-12-21(30)22(31)13-18/h2-14,25H,15H2,1H3/b23-14-/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=135.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.531 g/mol  logS: -8.64551  SlogP: 6.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807093  Sterimol/B1: 2.07009  Sterimol/B2: 4.76907  Sterimol/B3: 5.00121
  Sterimol/B4: 9.06609  Sterimol/L: 19.9496 
 
 Surface and Volume Properties
  Accessible surface: 731.009  Positive charged surface: 363.312  Negative charged surface: 367.697  Volume: 448.5
  Hydrophobic surface: 629.814  Hydrophilic surface: 101.195
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.