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PUBCHEM-ZINC01380525

 MMsINC code: MMs02800695
Type: Neutral
Formula: C22H25F3N4O2S
SMILES:   S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1ccc(cc1)C(C)(C
)C
InChI:   InChI=1/C22H25F3N4O2S/c1-21(2,3)15-4-7-18(8-5-15)32(30,31)28-12-10-17(11-13-28)29-20-9-6-16(22(23,24)25)14-19(20)26-27-29/h4-9,14,17H,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.528 g/mol  logS: -6.38708  SlogP: 5.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503023  Sterimol/B1: 2.90265  Sterimol/B2: 4.34735  Sterimol/B3: 4.6264
  Sterimol/B4: 5.21703  Sterimol/L: 20.9111 
 
 Surface and Volume Properties
  Accessible surface: 704.394  Positive charged surface: 352.385  Negative charged surface: 352.009  Volume: 405.625
  Hydrophobic surface: 440.202  Hydrophilic surface: 264.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.