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PUBCHEM-ZINC05573216

 MMsINC code: MMs03310813
Type: Ionized
Formula: C18H20NO2S+
SMILES:   S1C=2C(C=CC(=O)C=2C[NH+](CC)CC)=C(O)c2c1cccc2
InChI:   InChI=1/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,21H,3-4,11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=48.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.21735  SlogP: 2.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114611  Sterimol/B1: 2.09682  Sterimol/B2: 5.30943  Sterimol/B3: 5.59951
  Sterimol/B4: 5.97216  Sterimol/L: 13.5366 
 
 Surface and Volume Properties
  Accessible surface: 534.016  Positive charged surface: 338.453  Negative charged surface: 190.562  Volume: 309.125
  Hydrophobic surface: 404.035  Hydrophilic surface: 129.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03310812
PUBCHEM-ZINC05573216