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CHEMBRIDGE-ZINC00272618

 MMsINC code: MMs00599623
Type: Neutral
Formula: C15H14NS+
SMILES:   s1c2cc(ccc2[n+](c1)Cc1ccccc1)C
InChI:   InChI=1/C15H14NS/c1-12-7-8-14-15(9-12)17-11-16(14)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.808 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: 0.103547  Sterimol/B1: 2.80476  Sterimol/B2: 3.698  Sterimol/B3: 4.12558
  Sterimol/B4: 6.10253  Sterimol/L: 13.3193 
 
 Surface and Volume Properties
  Accessible surface: 460.079  Positive charged surface: 257.706  Negative charged surface: 202.373  Volume: 242.875
  Hydrophobic surface: 429.623  Hydrophilic surface: 30.456
 
 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.