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PUBCHEM-ZINC06168172

 MMsINC code: MMs03576687
Type: Neutral
Formula: C17H28N2O3S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)NC(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C17H28N2O3S/c1-6-14(5)18-17(20)16(11-12(2)3)19-23(21,22)15-9-7-13(4)8-10-15/h7-10,12,14,16,19H,6,11H2,1-5H3,(H,18,20)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.488 g/mol  logS: -4.28496  SlogP: 2.60272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151439  Sterimol/B1: 3.59782  Sterimol/B2: 4.62166  Sterimol/B3: 5.56794
  Sterimol/B4: 6.0318  Sterimol/L: 15.3412 
 
 Surface and Volume Properties
  Accessible surface: 594.82  Positive charged surface: 375.777  Negative charged surface: 219.043  Volume: 338.125
  Hydrophobic surface: 427.816  Hydrophilic surface: 167.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.