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PUBCHEM-ZINC00700429

 MMsINC code: MMs02730779
Type: Neutral
Formula: C26H24FN3O3S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)C1CC1
InChI:   InChI=1/C26H24FN3O3S2/c27-21-10-8-19(9-11-21)16-29(17-23-6-3-15-34-23)25(31)18-30(22-12-13-22)35(32,33)24-7-1-4-20-5-2-14-28-26(20)24/h1-11,14-15,22H,12-13,16-18H2

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Potential Energy
Epot(MMFF94)=105.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.626 g/mol  logS: -6.14339  SlogP: 5.3503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135392  Sterimol/B1: 3.05214  Sterimol/B2: 3.81072  Sterimol/B3: 5.28687
  Sterimol/B4: 9.60294  Sterimol/L: 15.3736 
 
 Surface and Volume Properties
  Accessible surface: 645.837  Positive charged surface: 336.587  Negative charged surface: 306.292  Volume: 455.625
  Hydrophobic surface: 536.657  Hydrophilic surface: 109.18
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.