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PUBCHEM-ZINC03702977

 MMsINC code: MMs03049749
Type: Ionized
Formula: C17H20NO2S+
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1cc1OCCOc1c2
InChI:   InChI=1/C17H19NO2S/c1-2-12-3-4-16(21-12)17-13-10-15-14(19-7-8-20-15)9-11(13)5-6-18-17/h3-4,9-10,17-18H,2,5-8H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -3.62419  SlogP: 2.38604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139957  Sterimol/B1: 2.40241  Sterimol/B2: 2.87687  Sterimol/B3: 5.40129
  Sterimol/B4: 8.67831  Sterimol/L: 13.8793 
 
 Surface and Volume Properties
  Accessible surface: 541.577  Positive charged surface: 407.105  Negative charged surface: 134.471  Volume: 292.625
  Hydrophobic surface: 462.999  Hydrophilic surface: 78.578
 
 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:


MMs03049748
PUBCHEM-ZINC03702977