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PUBCHEM-ZINC00693067

 MMsINC code: MMs02729459
Type: Neutral
Formula: C26H29FN2O4S2
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)c1ccc(cc1)C)CC1OCCC1
InChI:   InChI=1/C26H29FN2O4S2/c1-20-6-12-25(13-7-20)35(31,32)29(17-23-4-2-14-33-23)19-26(30)28(18-24-5-3-15-34-24)16-21-8-10-22(27)11-9-21/h3,5-13,15,23H,2,4,14,16-19H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.658 g/mol  logS: -6.17141  SlogP: 5.12712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.563095  Sterimol/B1: 2.47648  Sterimol/B2: 4.27239  Sterimol/B3: 9.11047
  Sterimol/B4: 12.4704  Sterimol/L: 14.6797 
 
 Surface and Volume Properties
  Accessible surface: 771.017  Positive charged surface: 452.259  Negative charged surface: 318.758  Volume: 473
  Hydrophobic surface: 703.971  Hydrophilic surface: 67.046
 
 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.