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ASINEX-ZINC04084800

 MMsINC code: MMs00302304
Type: Neutral
Formula: C14H15OS+
SMILES:   [S+]1(CCCC1)c1c2c(cccc2)c(O)cc1
InChI:   InChI=1/C14H14OS/c15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-2,5-8H,3-4,9-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -4.34421  SlogP: 3.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868869  Sterimol/B1: 3.34105  Sterimol/B2: 3.35066  Sterimol/B3: 3.62608
  Sterimol/B4: 6.48736  Sterimol/L: 12.4088 
 
 Surface and Volume Properties
  Accessible surface: 437.443  Positive charged surface: 278.148  Negative charged surface: 149.356  Volume: 229
  Hydrophobic surface: 379.316  Hydrophilic surface: 58.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.