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PUBCHEM-ZINC00404878

 MMsINC code: MMs02676716
Type: Neutral
Formula: C15H14NS+
SMILES:   s1c2c([n+](c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C15H14NS/c1-12-6-8-13(9-7-12)10-16-11-17-15-5-3-2-4-14(15)16/h2-9,11H,10H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -4.18143  SlogP: 3.81192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122361  Sterimol/B1: 2.86626  Sterimol/B2: 3.05961  Sterimol/B3: 4.52444
  Sterimol/B4: 6.0152  Sterimol/L: 12.9369 
 
 Surface and Volume Properties
  Accessible surface: 463.057  Positive charged surface: 259.703  Negative charged surface: 203.355  Volume: 243.5
  Hydrophobic surface: 430.561  Hydrophilic surface: 32.496
 
 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.