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PUBCHEM-ZINC04893251

 MMsINC code: MMs03182142
Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1ccccc1C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20ClN3O2S/c1-2-3-6-10-21(12-15(22)20-17-19-9-11-24-17)16(23)13-7-4-5-8-14(13)18/h4-5,7-9,11H,2-3,6,10,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=74.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.885 g/mol  logS: -5.18653  SlogP: 4.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114266  Sterimol/B1: 2.21003  Sterimol/B2: 3.54073  Sterimol/B3: 5.54655
  Sterimol/B4: 9.0195  Sterimol/L: 16.3486 
 
 Surface and Volume Properties
  Accessible surface: 613.621  Positive charged surface: 359.562  Negative charged surface: 254.059  Volume: 336.375
  Hydrophobic surface: 497.983  Hydrophilic surface: 115.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.