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PUBCHEM-ZINC02018779

 MMsINC code: MMs02854404
Type: Ionized
Formula: C17H26NO3S+
SMILES:   s1cccc1C(O)(C(OCC[NH+](CC)CC)=O)C1CCC=C1
InChI:   InChI=1/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3/p+1/t14-,17-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=57.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -2.70694  SlogP: 1.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129428  Sterimol/B1: 3.12333  Sterimol/B2: 4.23774  Sterimol/B3: 4.5846
  Sterimol/B4: 6.71888  Sterimol/L: 13.817 
 
 Surface and Volume Properties
  Accessible surface: 561.124  Positive charged surface: 377.739  Negative charged surface: 183.385  Volume: 329.125
  Hydrophobic surface: 448.633  Hydrophilic surface: 112.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02854403
PUBCHEM-ZINC02018779