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ALFAAESAR-ZINC00165948

 MMsINC code: MMs00020586
Type: Neutral
Formula: C6H10NS+
SMILES:   s1ccc(C)c1C[NH3+]
InChI:   InChI=1/C6H9NS/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.29854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.99255  SlogP: 1.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126296  Sterimol/B1: 1.969  Sterimol/B2: 2.61812  Sterimol/B3: 2.9221
  Sterimol/B4: 6.17548  Sterimol/L: 9.26513 
 
 Surface and Volume Properties
  Accessible surface: 312.325  Positive charged surface: 198.451  Negative charged surface: 113.874  Volume: 131.5
  Hydrophobic surface: 235.976  Hydrophilic surface: 76.349
 
 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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Ions/Tautomers related molecules


MMs00020587
ALFAAESAR-ZINC00165948