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ENAMINE-ZINC00512929

 MMsINC code: MMs01232215
Type: Neutral
Formula: C16H17N2S+
SMILES:   S(Cc1ccc(cc1)C)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C16H16N2S/c1-11-3-6-13(7-4-11)10-19-16-17-14-8-5-12(2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -6.11907  SlogP: 4.15754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149737  Sterimol/B1: 2.64665  Sterimol/B2: 3.55039  Sterimol/B3: 3.63816
  Sterimol/B4: 4.56907  Sterimol/L: 17.9148 
 
 Surface and Volume Properties
  Accessible surface: 545.204  Positive charged surface: 339.398  Negative charged surface: 205.806  Volume: 274.75
  Hydrophobic surface: 435.046  Hydrophilic surface: 110.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01232216
ENAMINE-ZINC00512929