MMsINC Database Search


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

MMsINC code: MMs02689782

Type: Neutral
Formula: C₁₁H₁₀O₂S

SMILES:

s1c2c(cc1C(C(O)=O)C)cccc2

InChI:

InChI=1/C11H10O2S/c1-7(11(12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6798 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -3.27087	SlogP: 3.0894	Reactive groups: 0

Topological Properties
Globularity: 0.0997623	Sterimol/B1: 2.29266	Sterimol/B2: 3.8146	Sterimol/B3: 4.04425
Sterimol/B4: 4.93844	Sterimol/L: 12.4254

Surface and Volume Properties
Accessible surface: 395.456	Positive charged surface: 213.59	Negative charged surface: 176.281	Volume: 191
Hydrophobic surface: 289.543	Hydrophilic surface: 105.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02689783
PUBCHEM-ZINC00480799