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PUBCHEM-ZINC00693077

 MMsINC code: MMs02729467
Type: Neutral
Formula: C26H29FN2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)Cc1ccccc1)CC1OCCC1
InChI:   InChI=1/C26H29FN2O4S2/c27-23-12-10-21(11-13-23)16-28(18-25-9-5-15-34-25)26(30)19-29(17-24-8-4-14-33-24)35(31,32)20-22-6-2-1-3-7-22/h1-3,5-7,9-13,15,24H,4,8,14,16-20H2/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.658 g/mol  logS: -5.64153  SlogP: 5.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304383  Sterimol/B1: 4.25559  Sterimol/B2: 5.54918  Sterimol/B3: 6.86106
  Sterimol/B4: 9.66307  Sterimol/L: 17.5429 
 
 Surface and Volume Properties
  Accessible surface: 788.35  Positive charged surface: 462.156  Negative charged surface: 326.193  Volume: 471.25
  Hydrophobic surface: 727.54  Hydrophilic surface: 60.81
 
 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: 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.