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PUBCHEM-ZINC04407450

 MMsINC code: MMs03119639
Type: Neutral
Formula: C19H27ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NCCCCCC
InChI:   InChI=1/C19H27ClN2O3S/c1-3-4-5-8-11-21-18(24)16-13-26-19(22(16)17(23)12-25-2)14-9-6-7-10-15(14)20/h6-7,9-10,16,19H,3-5,8,11-13H2,1-2H3,(H,21,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.955 g/mol  logS: -5.57061  SlogP: 3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122785  Sterimol/B1: 4.50525  Sterimol/B2: 4.83041  Sterimol/B3: 5.70045
  Sterimol/B4: 6.14891  Sterimol/L: 18.3168 
 
 Surface and Volume Properties
  Accessible surface: 680.077  Positive charged surface: 466.654  Negative charged surface: 213.423  Volume: 375.25
  Hydrophobic surface: 563.543  Hydrophilic surface: 116.534
 
 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.