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CHEMDIV-ZINC02929177

 MMsINC code: MMs00893314
Type: Neutral
Formula: C25H27FN4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCN(CC1)c1ccc(F)cc1)c1c2ncccc2ccc
1
InChI:   InChI=1/C25H27FN4O3S/c26-21-8-10-22(11-9-21)28-14-16-29(17-15-28)25(31)20-6-3-13-30(18-20)34(32,33)23-7-1-4-19-5-2-12-27-24(19)23/h1-2,4-5,7-12,20H,3,6,13-18H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.58 g/mol  logS: -4.42799  SlogP: 3.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749429  Sterimol/B1: 2.43723  Sterimol/B2: 3.5624  Sterimol/B3: 4.59793
  Sterimol/B4: 9.68651  Sterimol/L: 18.9056 
 
 Surface and Volume Properties
  Accessible surface: 721.167  Positive charged surface: 445.293  Negative charged surface: 270.338  Volume: 437.75
  Hydrophobic surface: 633.097  Hydrophilic surface: 88.07
 
 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.