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PUBCHEM-ZINC05018314

 MMsINC code: MMs03189851
Type: Neutral
Formula: C18H14IS+
SMILES:   Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C18H14IS/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.28 g/mol  logS: -6.91514  SlogP: 5.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264056  Sterimol/B1: 2.42702  Sterimol/B2: 3.17955  Sterimol/B3: 4.71205
  Sterimol/B4: 9.04849  Sterimol/L: 13.4295 
 
 Surface and Volume Properties
  Accessible surface: 537.708  Positive charged surface: 242.016  Negative charged surface: 295.692  Volume: 299.375
  Hydrophobic surface: 526.997  Hydrophilic surface: 10.711
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.