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IBS-ZINC02280046

 MMsINC code: MMs01822728
Type: Neutral
Formula: C22H19ClFN3O2S
SMILES:   Clc1cccc(F)c1COc1cc(O)c(cc1CC)-c1[nH]ncc1-c1scc(n1)C
InChI:   InChI=1/C22H19ClFN3O2S/c1-3-13-7-14(21-15(9-25-27-21)22-26-12(2)11-30-22)19(28)8-20(13)29-10-16-17(23)5-4-6-18(16)24/h4-9,11,28H,3,10H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=101.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.93 g/mol  logS: -7.24607  SlogP: 6.41449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08435  Sterimol/B1: 2.25924  Sterimol/B2: 2.83673  Sterimol/B3: 5.73853
  Sterimol/B4: 8.72589  Sterimol/L: 18.0156 
 
 Surface and Volume Properties
  Accessible surface: 695.227  Positive charged surface: 397.191  Negative charged surface: 298.036  Volume: 391.875
  Hydrophobic surface: 556.304  Hydrophilic surface: 138.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.