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ASINEX-ZINC05019661

 MMsINC code: MMs00437846
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3742 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: 0.0580528  Sterimol/B1: 2.05883  Sterimol/B2: 2.32766  Sterimol/B3: 4.81307
  Sterimol/B4: 7.94487  Sterimol/L: 18.1616 
 
 Surface and Volume Properties
  Accessible surface: 617.36  Positive charged surface: 415.048  Negative charged surface: 202.313  Volume: 319
  Hydrophobic surface: 553.742  Hydrophilic surface: 63.618
 
 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:


MMs00437845
ASINEX-ZINC05019661