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PUBCHEM-ZINC02029158

 MMsINC code: MMs02858408
Type: Ionized
Formula: C14H18NOS+
SMILES:   s1cc(c2c1cccc2)C(O)C[NH+]1CCCC1
InChI:   InChI=1/C14H17NOS/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14/h1-2,5-6,10,13,16H,3-4,7-9H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -3.08221  SlogP: 1.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748608  Sterimol/B1: 2.56503  Sterimol/B2: 3.48229  Sterimol/B3: 3.56368
  Sterimol/B4: 6.64778  Sterimol/L: 14.1827 
 
 Surface and Volume Properties
  Accessible surface: 472.224  Positive charged surface: 310.158  Negative charged surface: 158.004  Volume: 251.5
  Hydrophobic surface: 416.562  Hydrophilic surface: 55.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02858407
PUBCHEM-ZINC02029158