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NCID-ZINC04963136

 MMsINC code: MMs02419779
Type: Neutral
Formula: C18H15O3S+
SMILES:   [S+](c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChI:   InChI=1/C18H14O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H,(H2-,19,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.83777  SlogP: 3.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225605  Sterimol/B1: 3.00524  Sterimol/B2: 3.53341  Sterimol/B3: 4.35428
  Sterimol/B4: 9.56838  Sterimol/L: 12.8996 
 
 Surface and Volume Properties
  Accessible surface: 536.177  Positive charged surface: 317.571  Negative charged surface: 218.607  Volume: 290
  Hydrophobic surface: 372.071  Hydrophilic surface: 164.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.