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IBS-ZINC02348950

 MMsINC code: MMs01839732
Type: Neutral
Formula: C27H22FN5O2S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)-c1nnc(Nc2ccc(F)cc2)c2c1cccc
2
InChI:   InChI=1/C27H22FN5O2S/c1-18-8-9-20(15-25(18)36(34,35)30-17-19-5-4-14-29-16-19)26-23-6-2-3-7-24(23)27(33-32-26)31-22-12-10-21(28)11-13-22/h2-16,30H,17H2,1H3,(H,31,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.57 g/mol  logS: -7.12739  SlogP: 5.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479621  Sterimol/B1: 3.86607  Sterimol/B2: 4.18613  Sterimol/B3: 4.42601
  Sterimol/B4: 10.364  Sterimol/L: 19.0541 
 
 Surface and Volume Properties
  Accessible surface: 766.04  Positive charged surface: 404.771  Negative charged surface: 349.505  Volume: 446.375
  Hydrophobic surface: 630.223  Hydrophilic surface: 135.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.