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PUBCHEM-ZINC04755024

MMsINC code: MMs03166464

Type: Neutral
Formula: C20H18FN3O4S
SMILES:   S(=O)(=O)(N1CC2=C(N=C(NC2=O)c2ccc(F)cc2)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H18FN3O4S/c1-28-15-6-8-16(9-7-15)29(26,27)24-11-10-18-17(12-24)20(25)23-19(22-18)13-2-4-14(21)5-3-13/h2-9H,10-12H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=49.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -4.82691  SlogP: 2.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321311  Sterimol/B1: 2.16898  Sterimol/B2: 3.64924  Sterimol/B3: 5.10145
  Sterimol/B4: 5.80323  Sterimol/L: 21.239 
 
 Surface and Volume Properties
  Accessible surface: 643.43  Positive charged surface: 372.559  Negative charged surface: 270.871  Volume: 354.75
  Hydrophobic surface: 504.962  Hydrophilic surface: 138.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.