MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02368621

Type: Neutral
Formula: C₁₉H₁₂O₂S

SMILES:

s1cc(-c2c3c(cc4c2cccc4)cccc3)c(c1)C(O)=O

InChI:

InChI=1/C19H12O2S/c20-19(21)17-11-22-10-16(17)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0837 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -7.19017	SlogP: 5.4197	Reactive groups: 0

Topological Properties
Globularity: 0.2408	Sterimol/B1: 2.5853	Sterimol/B2: 4.47475	Sterimol/B3: 4.70447
Sterimol/B4: 9.64209	Sterimol/L: 11.6369

Surface and Volume Properties
Accessible surface: 504.932	Positive charged surface: 233.569	Negative charged surface: 258.097	Volume: 283.75
Hydrophobic surface: 428.448	Hydrophilic surface: 76.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02368622
NCID-ZINC01763634