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PUBCHEM-ZINC03702934

 MMsINC code: MMs03049723
Type: Ionized
Formula: C17H22NO2S+
SMILES:   s1c(ccc1C)C1[NH2+]CCc2c1cc(OCC)c(OC)c2
InChI:   InChI=1/C17H21NO2S/c1-4-20-15-10-13-12(9-14(15)19-3)7-8-18-17(13)16-6-5-11(2)21-16/h5-6,9-10,17-18H,4,7-8H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -3.60079  SlogP: 2.76819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168219  Sterimol/B1: 2.31985  Sterimol/B2: 3.14931  Sterimol/B3: 4.89081
  Sterimol/B4: 10.5879  Sterimol/L: 14.1408 
 
 Surface and Volume Properties
  Accessible surface: 571.433  Positive charged surface: 430.183  Negative charged surface: 141.25  Volume: 307.125
  Hydrophobic surface: 502.905  Hydrophilic surface: 68.528
 
 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:


MMs03049722
PUBCHEM-ZINC03702934