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PUBCHEM-ZINC06262010

 MMsINC code: MMs03645183
Type: Neutral
Formula: C15H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(NC(=O)NCC=C)CC2)cc1
InChI:   InChI=1/C15H20ClN3O3S/c1-2-9-17-15(20)18-13-7-10-19(11-8-13)23(21,22)14-5-3-12(16)4-6-14/h2-6,13H,1,7-11H2,(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=-7.61497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.862 g/mol  logS: -3.09513  SlogP: 1.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966852  Sterimol/B1: 3.43711  Sterimol/B2: 4.13498  Sterimol/B3: 5.52767
  Sterimol/B4: 5.60407  Sterimol/L: 16.3383 
 
 Surface and Volume Properties
  Accessible surface: 596.017  Positive charged surface: 334.264  Negative charged surface: 261.753  Volume: 316.875
  Hydrophobic surface: 413.302  Hydrophilic surface: 182.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.