MMsINC Database Search


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

MMsINC code: MMs00022617

Type: Neutral
Formula: C₁₉H₁₆O₅S

SMILES:

S(O)(=O)(=O)c1ccccc1C(C1C=CC(=O)C=C1)c1ccc(O)cc1

InChI:

InChI=1/C19H16O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24/h1-13,19,21H,(H,22,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4768 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -4.31225	SlogP: 2.5164	Reactive groups: 1

Topological Properties
Globularity: 0.396917	Sterimol/B1: 2.42938	Sterimol/B2: 2.65072	Sterimol/B3: 7.02974
Sterimol/B4: 9.14145	Sterimol/L: 12.2924

Surface and Volume Properties
Accessible surface: 537.152	Positive charged surface: 281.018	Negative charged surface: 256.133	Volume: 309.875
Hydrophobic surface: 334.068	Hydrophilic surface: 203.084

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00022618
ALFAAESAR-ZINC02149799