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ENAMINE-ZINC03442042

 MMsINC code: MMs01444769
Type: Ionized
Formula: C15H20NO2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]CC
InChI:   InChI=1/C15H19NO2S/c1-3-16-10-12-6-7-14(15(9-12)17-2)18-11-13-5-4-8-19-13/h4-9,16H,3,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -3.10353  SlogP: 2.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052333  Sterimol/B1: 2.11416  Sterimol/B2: 3.57481  Sterimol/B3: 4.67956
  Sterimol/B4: 6.15945  Sterimol/L: 18.1921 
 
 Surface and Volume Properties
  Accessible surface: 559.704  Positive charged surface: 385.521  Negative charged surface: 174.184  Volume: 281.875
  Hydrophobic surface: 493.189  Hydrophilic surface: 66.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01444768
ENAMINE-ZINC03442042