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NCID-ZINC05462901

 MMsINC code: MMs02464328
Type: Ionized
Formula: C16H20NO2S+
SMILES:   s1cc(cc1)CC1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C16H19NO2S/c1-18-15-8-12-3-5-17-14(7-11-4-6-20-10-11)13(12)9-16(15)19-2/h4,6,8-10,14,17H,3,5,7H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.86874  SlogP: 2.26404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705005  Sterimol/B1: 3.17726  Sterimol/B2: 3.88247  Sterimol/B3: 4.05952
  Sterimol/B4: 6.89136  Sterimol/L: 15.8541 
 
 Surface and Volume Properties
  Accessible surface: 537.446  Positive charged surface: 388.997  Negative charged surface: 148.449  Volume: 287.25
  Hydrophobic surface: 498.188  Hydrophilic surface: 39.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02464327
NCID-ZINC05462901