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NCID-ZINC01603211

 MMsINC code: MMs02255946
Type: Ionized
Formula: C18H13O3S-
SMILES:   S(=O)(=O)([O-])c1cc(cc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H14O3S/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -6.35923  SlogP: 3.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731481  Sterimol/B1: 2.83478  Sterimol/B2: 2.91606  Sterimol/B3: 4.18902
  Sterimol/B4: 8.22884  Sterimol/L: 14.7409 
 
 Surface and Volume Properties
  Accessible surface: 535.968  Positive charged surface: 223.538  Negative charged surface: 301.802  Volume: 285.625
  Hydrophobic surface: 421.14  Hydrophilic surface: 114.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs02255945
NCID-ZINC01603211