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PUBCHEM-ZINC06022507

 MMsINC code: MMs03497802
Type: Neutral
Formula: C17H23ClN2O2S
SMILES:   Clc1ccc(SCC(NC(=O)C)C(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C17H23ClN2O2S/c1-13(21)19-16(12-23-15-8-6-14(18)7-9-15)17(22)20-10-4-2-3-5-11-20/h6-9,16H,2-5,10-12H2,1H3,(H,19,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=82.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.902 g/mol  logS: -4.343  SlogP: 3.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115022  Sterimol/B1: 2.0019  Sterimol/B2: 3.75903  Sterimol/B3: 3.78333
  Sterimol/B4: 9.44295  Sterimol/L: 16.4152 
 
 Surface and Volume Properties
  Accessible surface: 599.443  Positive charged surface: 353.215  Negative charged surface: 246.228  Volume: 332.875
  Hydrophobic surface: 519.863  Hydrophilic surface: 79.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.