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ENAMINE-ZINC06543055

 MMsINC code: MMs01669771
Type: Neutral
Formula: C18H23N2O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)Cc1cc2CCCc2cc1O
InChI:   InChI=1/C18H22N2O3S2/c21-17-12-15-4-1-3-14(15)11-16(17)13-19-6-8-20(9-7-19)25(22,23)18-5-2-10-24-18/h2,5,10-12,21H,1,3-4,6-9,13H2/p+1

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Potential Energy
Epot(MMFF94)=51.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.525 g/mol  logS: -4.05276  SlogP: 1.29814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921692  Sterimol/B1: 2.95656  Sterimol/B2: 3.25554  Sterimol/B3: 5.05857
  Sterimol/B4: 7.34288  Sterimol/L: 15.8537 
 
 Surface and Volume Properties
  Accessible surface: 598.332  Positive charged surface: 385.466  Negative charged surface: 212.865  Volume: 345.75
  Hydrophobic surface: 490.918  Hydrophilic surface: 107.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01669772
ENAMINE-ZINC06543055