MMsINC Database Search


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

MMsINC code: MMs01226387

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(cc1O)C

InChI:

InChI=1/C16H12O2S/c1-10-6-7-11(13(17)8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5302 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.71556	SlogP: 4.03012	Reactive groups: 1

Topological Properties
Globularity: 0.0403779	Sterimol/B1: 2.52898	Sterimol/B2: 3.04005	Sterimol/B3: 3.10583
Sterimol/B4: 5.98766	Sterimol/L: 15.1605

Surface and Volume Properties
Accessible surface: 484.322	Positive charged surface: 263.005	Negative charged surface: 221.317	Volume: 251.75
Hydrophobic surface: 376.156	Hydrophilic surface: 108.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.