MMsINC Database Search


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

MMsINC code: MMs00043445

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

S(c1ccccc1CC(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2256 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -4.26101	SlogP: 3.46487	Reactive groups: 0

Topological Properties
Globularity: 0.127925	Sterimol/B1: 3.46771	Sterimol/B2: 4.09168	Sterimol/B3: 4.41326
Sterimol/B4: 5.35289	Sterimol/L: 12.5838

Surface and Volume Properties
Accessible surface: 455.927	Positive charged surface: 255.116	Negative charged surface: 200.811	Volume: 233
Hydrophobic surface: 346.284	Hydrophilic surface: 109.643

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00043446
APOLLO-ZINC00136344