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PUBCHEM-ZINC06050118

 MMsINC code: MMs03514740
Type: Ionized
Formula: C16H20NS+
SMILES:   S(C(C)(c1ccccc1)c1ccccc1)CC[NH3+]
InChI:   InChI=1/C16H19NS/c1-16(18-13-12-17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -4.1124  SlogP: 3.2367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170344  Sterimol/B1: 2.11449  Sterimol/B2: 3.81746  Sterimol/B3: 5.94912
  Sterimol/B4: 7.00451  Sterimol/L: 14.0402 
 
 Surface and Volume Properties
  Accessible surface: 510.718  Positive charged surface: 343.554  Negative charged surface: 167.164  Volume: 278.875
  Hydrophobic surface: 398.848  Hydrophilic surface: 111.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03514739
PUBCHEM-ZINC06050118