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PUBCHEM-ZINC03702975

 MMsINC code: MMs03049745
Type: Ionized
Formula: C22H24NOS+
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C22H23NOS/c1-2-19-9-11-21(25-19)22-20-10-8-18(14-17(20)12-13-23-22)24-15-16-6-4-3-5-7-16/h3-11,14,22-23H,2,12-13,15H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.19287  SlogP: 4.46024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835093  Sterimol/B1: 2.29  Sterimol/B2: 3.24189  Sterimol/B3: 4.93583
  Sterimol/B4: 9.93909  Sterimol/L: 18.0176 
 
 Surface and Volume Properties
  Accessible surface: 651.928  Positive charged surface: 431.749  Negative charged surface: 220.179  Volume: 359.875
  Hydrophobic surface: 586.864  Hydrophilic surface: 65.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03049744
PUBCHEM-ZINC03702975