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IFLAB-ZINC02693928

MMsINC code: MMs01994490

Type: Neutral
Formula: C21H18F3N3O4S2
SMILES:   S(=O)(=O)(C1=CN=C(SC(CC)C(=O)Nc2cc(ccc2)C(F)(F)F)NC1=O)c1ccc
cc1
InChI:   InChI=1/C21H18F3N3O4S2/c1-2-16(18(28)26-14-8-6-7-13(11-14)21(22,23)24)32-20-25-12-17(19(29)27-20)33(30,31)15-9-4-3-5-10-15/h3-12,16H,2H2,1H3,(H,26,28)(H,25,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.518 g/mol  logS: -7.29698  SlogP: 4.2683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137347  Sterimol/B1: 1.97121  Sterimol/B2: 3.96286  Sterimol/B3: 4.85611
  Sterimol/B4: 11.1462  Sterimol/L: 14.8773 
 
 Surface and Volume Properties
  Accessible surface: 719.32  Positive charged surface: 333.623  Negative charged surface: 385.698  Volume: 399.75
  Hydrophobic surface: 427.893  Hydrophilic surface: 291.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.