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ASINEX-ZINC05019666

 MMsINC code: MMs00437848
Type: Ionized
Formula: C17H24NO2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]C(CC)C
InChI:   InChI=1/C17H23NO2S/c1-4-13(2)18-11-14-7-8-16(17(10-14)19-3)20-12-15-6-5-9-21-15/h5-10,13,18H,4,11-12H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -3.63251  SlogP: 3.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639698  Sterimol/B1: 2.38213  Sterimol/B2: 3.92132  Sterimol/B3: 5.44876
  Sterimol/B4: 5.65834  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 611.468  Positive charged surface: 412.911  Negative charged surface: 198.557  Volume: 319.125
  Hydrophobic surface: 546.262  Hydrophilic surface: 65.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00437847
ASINEX-ZINC05019666