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PUBCHEM-ZINC06205960

 MMsINC code: MMs03613686
Type: Neutral
Formula: C17H23ClN2O3S
SMILES:   Clc1cc(SCC(NC(=O)C)C(=O)NCC2OCCC2)ccc1C
InChI:   InChI=1/C17H23ClN2O3S/c1-11-5-6-14(8-15(11)18)24-10-16(20-12(2)21)17(22)19-9-13-4-3-7-23-13/h5-6,8,13,16H,3-4,7,9-10H2,1-2H3,(H,19,22)(H,20,21)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.901 g/mol  logS: -4.34856  SlogP: 2.54042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687403  Sterimol/B1: 2.40456  Sterimol/B2: 3.30851  Sterimol/B3: 4.35418
  Sterimol/B4: 10.3628  Sterimol/L: 16.5225 
 
 Surface and Volume Properties
  Accessible surface: 653.771  Positive charged surface: 401.789  Negative charged surface: 251.982  Volume: 343
  Hydrophobic surface: 543.053  Hydrophilic surface: 110.718
 
 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.