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CHEMDIV-ZINC05165563

 MMsINC code: MMs00993704
Type: Neutral
Formula: C23H17OS+
SMILES:   s1cccc1\C=C\c1cc([o+]c(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17OS/c1-3-8-19(9-4-1)22-16-18(13-14-21-12-7-15-25-21)17-23(24-22)20-10-5-2-6-11-20/h1-17H/q+1/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.454 g/mol  logS: -8.10209  SlogP: 7.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.18876e-07  Sterimol/B1: 2.1757  Sterimol/B2: 2.1943  Sterimol/B3: 3.0991
  Sterimol/B4: 11.2414  Sterimol/L: 16.9536 
 
 Surface and Volume Properties
  Accessible surface: 625.613  Positive charged surface: 267.247  Negative charged surface: 347.295  Volume: 343
  Hydrophobic surface: 608.287  Hydrophilic surface: 17.326
 
 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.