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CHEMDIV-ZINC06818995

 MMsINC code: MMs01042504
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   Clc1ccccc1CNC(=O)c1n(cc(S(=O)(=O)N2CCOCC2)c1)C
InChI:   InChI=1/C17H20ClN3O4S/c1-20-12-14(26(23,24)21-6-8-25-9-7-21)10-16(20)17(22)19-11-13-4-2-3-5-15(13)18/h2-5,10,12H,6-9,11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=55.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -2.72839  SlogP: 2.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745791  Sterimol/B1: 2.16579  Sterimol/B2: 3.30436  Sterimol/B3: 4.99781
  Sterimol/B4: 9.7088  Sterimol/L: 16.0521 
 
 Surface and Volume Properties
  Accessible surface: 631.622  Positive charged surface: 393.521  Negative charged surface: 238.101  Volume: 345.875
  Hydrophobic surface: 506.713  Hydrophilic surface: 124.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.