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ACROSORGANICS-ZINC04254134

 MMsINC code: MMs00016827
Type: Neutral
Formula: C15H15S+
SMILES:   [S+](C1CC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.351 g/mol  logS: -4.65214  SlogP: 3.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278482  Sterimol/B1: 3.02981  Sterimol/B2: 3.39293  Sterimol/B3: 4.32152
  Sterimol/B4: 7.04719  Sterimol/L: 11.6933 
 
 Surface and Volume Properties
  Accessible surface: 462.265  Positive charged surface: 270.732  Negative charged surface: 191.532  Volume: 239.875
  Hydrophobic surface: 419.529  Hydrophilic surface: 42.736
 
 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.