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ENAMINE-ZINC03217568

 MMsINC code: MMs01311162
Type: Ionized
Formula: C17H22NO2S+
SMILES:   s1cccc1COCC(O)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C17H21NO2S/c19-16(12-20-13-17-6-3-9-21-17)11-18-8-7-14-4-1-2-5-15(14)10-18/h1-6,9,16,19H,7-8,10-13H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -2.93048  SlogP: 1.79957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618518  Sterimol/B1: 2.90711  Sterimol/B2: 3.20359  Sterimol/B3: 4.07288
  Sterimol/B4: 5.97285  Sterimol/L: 17.5348 
 
 Surface and Volume Properties
  Accessible surface: 582.487  Positive charged surface: 374.23  Negative charged surface: 208.257  Volume: 302.625
  Hydrophobic surface: 526.555  Hydrophilic surface: 55.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01311161
ENAMINE-ZINC03217568