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CHEMDIV-ZINC04959245

 MMsINC code: MMs00973735
Type: Ionized
Formula: C18H28N3O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)N1CCCCC1)C
InChI:   InChI=1/C18H27N3O3S/c1-14(19-17(22)18(23)21-7-3-2-4-8-21)16(15-6-5-13-25-15)20-9-11-24-12-10-20/h5-6,13-14,16H,2-4,7-12H2,1H3,(H,19,22)/p+1/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.506 g/mol  logS: -2.6506  SlogP: 0.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977016  Sterimol/B1: 2.37196  Sterimol/B2: 3.83409  Sterimol/B3: 4.31383
  Sterimol/B4: 7.89436  Sterimol/L: 16.0619 
 
 Surface and Volume Properties
  Accessible surface: 587.653  Positive charged surface: 435.982  Negative charged surface: 151.671  Volume: 357.875
  Hydrophobic surface: 475.814  Hydrophilic surface: 111.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00973734
CHEMDIV-ZINC04959245