MMsINC Database Search


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

MMsINC code: MMs00339396

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccc(O)cc1

InChI:

InChI=1/C15H10O2S/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0106 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.24164	SlogP: 3.7217	Reactive groups: 1

Topological Properties
Globularity: 0.0306588	Sterimol/B1: 2.40288	Sterimol/B2: 2.4081	Sterimol/B3: 3.29199
Sterimol/B4: 5.86698	Sterimol/L: 14.7938

Surface and Volume Properties
Accessible surface: 454.064	Positive charged surface: 233.768	Negative charged surface: 220.296	Volume: 233.75
Hydrophobic surface: 339.059	Hydrophilic surface: 115.005

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.