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PUBCHEM-ZINC03703044

 MMsINC code: MMs03049819
Type: Ionized
Formula: C16H18NO2S+
SMILES:   s1ccc(C)c1C1[NH2+]CCc2c1cc1OCCOc1c2
InChI:   InChI=1/C16H17NO2S/c1-10-3-7-20-16(10)15-12-9-14-13(18-5-6-19-14)8-11(12)2-4-17-15/h3,7-9,15,17H,2,4-6H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.2695  SlogP: 2.13209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143472  Sterimol/B1: 1.97114  Sterimol/B2: 2.91934  Sterimol/B3: 6.17176
  Sterimol/B4: 7.22977  Sterimol/L: 13.0089 
 
 Surface and Volume Properties
  Accessible surface: 501.278  Positive charged surface: 347.637  Negative charged surface: 153.641  Volume: 276.75
  Hydrophobic surface: 446.41  Hydrophilic surface: 54.868
 
 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:


MMs03049818
PUBCHEM-ZINC03703044