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ENAMINE-ZINC06859789

 MMsINC code: MMs01707188
Type: Neutral
Formula: C17H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)NCC=C)cc1
InChI:   InChI=1/C17H22ClN3O4S/c1-2-9-19-16(22)7-8-17(23)20-10-12-21(13-11-20)26(24,25)15-5-3-14(18)4-6-15/h2-6H,1,7-13H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=42.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.899 g/mol  logS: -2.68079  SlogP: 1.2553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507902  Sterimol/B1: 3.82165  Sterimol/B2: 4.40869  Sterimol/B3: 4.47509
  Sterimol/B4: 5.55779  Sterimol/L: 21.3642 
 
 Surface and Volume Properties
  Accessible surface: 662.829  Positive charged surface: 384.358  Negative charged surface: 278.471  Volume: 354.25
  Hydrophobic surface: 469.632  Hydrophilic surface: 193.197
 
 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.