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PUBCHEM-ZINC00698391

 MMsINC code: MMs02730384
Type: Neutral
Formula: C28H37FN4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(CC)c1Cc1cc(F)ccc1)C)CC12CCC(CC1=
O)C2(C)C
InChI:   InChI=1/C28H37FN4O3S/c1-5-24-23(16-20-7-6-8-22(29)15-20)26(31-19(2)30-24)32-11-13-33(14-12-32)37(35,36)18-28-10-9-21(17-25(28)34)27(28,3)4/h6-8,15,21H,5,9-14,16-18H2,1-4H3/t21-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=171.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.693 g/mol  logS: -5.33217  SlogP: 3.92446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810937  Sterimol/B1: 2.10202  Sterimol/B2: 5.39877  Sterimol/B3: 6.59214
  Sterimol/B4: 7.15973  Sterimol/L: 19.071 
 
 Surface and Volume Properties
  Accessible surface: 783.701  Positive charged surface: 511.45  Negative charged surface: 272.251  Volume: 497.5
  Hydrophobic surface: 641.024  Hydrophilic surface: 142.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.