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FDA-ZINC00000808

 MMsINC code: MMs01724823
Type: Neutral
Formula: C18H23N2S+
SMILES:   S1c2c(N(c3c1cccc3)CC(C[NH+](C)C)C)cccc2
InChI:   InChI=1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -4.01724  SlogP: 3.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136431  Sterimol/B1: 2.40503  Sterimol/B2: 3.82901  Sterimol/B3: 5.1812
  Sterimol/B4: 8.07439  Sterimol/L: 13.7738 
 
 Surface and Volume Properties
  Accessible surface: 534.846  Positive charged surface: 364.39  Negative charged surface: 170.456  Volume: 317
  Hydrophobic surface: 436.016  Hydrophilic surface: 98.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01724824
FDA-ZINC00000808