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CHEMDIV-ZINC03020770

 MMsINC code: MMs00902800
Type: Neutral
Formula: C20H31FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCCCCCC)c(F)cc1
InChI:   InChI=1/C20H31FN2O3S/c1-4-5-6-7-10-22-20(24)18-12-17(8-9-19(18)21)27(25,26)23-13-15(2)11-16(3)14-23/h8-9,12,15-16H,4-7,10-11,13-14H2,1-3H3,(H,22,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.543 g/mol  logS: -4.97188  SlogP: 3.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393119  Sterimol/B1: 2.74836  Sterimol/B2: 3.61888  Sterimol/B3: 3.93186
  Sterimol/B4: 9.46777  Sterimol/L: 19.5909 
 
 Surface and Volume Properties
  Accessible surface: 696.06  Positive charged surface: 475.252  Negative charged surface: 220.808  Volume: 383.75
  Hydrophobic surface: 546.97  Hydrophilic surface: 149.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.