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ASINEX-ZINC00310748

 MMsINC code: MMs00116028
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1cc(ccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N)C
InChI:   InChI=1/C17H17ClN2O2S/c1-9-6-7-10(12(18)8-9)16(22)20-17-14(15(19)21)11-4-2-3-5-13(11)23-17/h6-8H,2-5H2,1H3,(H2,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=75.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -5.86902  SlogP: 3.93986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212242  Sterimol/B1: 3.05674  Sterimol/B2: 3.08042  Sterimol/B3: 4.99865
  Sterimol/B4: 5.57009  Sterimol/L: 17.0975 
 
 Surface and Volume Properties
  Accessible surface: 569.553  Positive charged surface: 328.982  Negative charged surface: 240.57  Volume: 309.625
  Hydrophobic surface: 455.047  Hydrophilic surface: 114.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.