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PUBCHEM-ZINC00405494

 MMsINC code: MMs02676935
Type: Neutral
Formula: C11H10NS+
SMILES:   s1c2c([n+](CC#C)c1C)cccc2
InChI:   InChI=1/C11H10NS/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12/h1,4-7H,8H2,2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.85055  SlogP: 2.39683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111331  Sterimol/B1: 2.8327  Sterimol/B2: 2.98962  Sterimol/B3: 3.71878
  Sterimol/B4: 6.05828  Sterimol/L: 10.6917 
 
 Surface and Volume Properties
  Accessible surface: 385.321  Positive charged surface: 192.359  Negative charged surface: 192.962  Volume: 188.5
  Hydrophobic surface: 361.526  Hydrophilic surface: 23.795
 
 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: no related molecules available.