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FDA-ZINC00000780

 MMsINC code: MMs01724819
Type: Neutral
Formula: C15H18NS2+
SMILES:   s1cccc1C(c1sccc1)=C1CCC[NH+](C1)C
InChI:   InChI=1/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.448 g/mol  logS: -3.37071  SlogP: 2.73729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156418  Sterimol/B1: 3.56845  Sterimol/B2: 3.81232  Sterimol/B3: 5.56229
  Sterimol/B4: 5.74263  Sterimol/L: 12.6504 
 
 Surface and Volume Properties
  Accessible surface: 496.723  Positive charged surface: 313.524  Negative charged surface: 183.199  Volume: 273.75
  Hydrophobic surface: 456.953  Hydrophilic surface: 39.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01724820
FDA-ZINC00000780