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NCID-ZINC01658358

 MMsINC code: MMs02296285
Type: Ionized
Formula: C18H23N2OS2+
SMILES:   s1c(ccc1C[NH+]1CCCCC1)C(=S)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H22N2OS2/c1-21-15-7-5-14(6-8-15)19-18(22)17-10-9-16(23-17)13-20-11-3-2-4-12-20/h5-10H,2-4,11-13H2,1H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.527 g/mol  logS: -5.20101  SlogP: 3.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562379  Sterimol/B1: 2.45006  Sterimol/B2: 3.6713  Sterimol/B3: 4.30927
  Sterimol/B4: 7.03173  Sterimol/L: 19.8597 
 
 Surface and Volume Properties
  Accessible surface: 625.109  Positive charged surface: 415.115  Negative charged surface: 209.994  Volume: 343.625
  Hydrophobic surface: 527.854  Hydrophilic surface: 97.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02296284
NCID-ZINC01658358