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PUBCHEM-ZINC01377169

 MMsINC code: MMs02800329
Type: Neutral
Formula: C24H29FN4O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)(C)C
InChI:   InChI=1/C24H29FN4O2S2/c1-24(2,3)16-4-9-19-20(14-16)32-23-21(19)22(26-15-27-23)28-10-12-29(13-11-28)33(30,31)18-7-5-17(25)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=144.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.652 g/mol  logS: -8.09275  SlogP: 4.49224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864966  Sterimol/B1: 2.2586  Sterimol/B2: 4.34231  Sterimol/B3: 5.03862
  Sterimol/B4: 10.0511  Sterimol/L: 15.8315 
 
 Surface and Volume Properties
  Accessible surface: 712.997  Positive charged surface: 431.681  Negative charged surface: 277.964  Volume: 443.25
  Hydrophobic surface: 533.475  Hydrophilic surface: 179.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.