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PUBCHEM-ZINC03709555

 MMsINC code: MMs03053408
Type: Ionized
Formula: C20H23N2O2S+
SMILES:   s1cc(nc1C([NH2+]C)C)-c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C20H22N2O2S/c1-14(21-2)20-22-17(13-25-20)16-9-10-18(19(11-16)23-3)24-12-15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.39349  SlogP: 4.0138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468292  Sterimol/B1: 2.41526  Sterimol/B2: 3.22936  Sterimol/B3: 5.35746
  Sterimol/B4: 6.54244  Sterimol/L: 20.3361 
 
 Surface and Volume Properties
  Accessible surface: 674.258  Positive charged surface: 458.585  Negative charged surface: 215.673  Volume: 355.625
  Hydrophobic surface: 585.009  Hydrophilic surface: 89.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03053407
PUBCHEM-ZINC03709555