MMsINC Database Search


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MMsINC code: MMs00020807

Type: Neutral
Formula: C₁₀H₈O₂S

SMILES:

s1c2c(cccc2)c(C)c1C(O)=O

InChI:

InChI=1/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.542 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -3.1681	SlogP: 2.90792	Reactive groups: 0

Topological Properties
Globularity: 0.0112934	Sterimol/B1: 2.15399	Sterimol/B2: 2.18015	Sterimol/B3: 2.51177
Sterimol/B4: 6.13016	Sterimol/L: 11.7631

Surface and Volume Properties
Accessible surface: 364.153	Positive charged surface: 176.954	Negative charged surface: 181.904	Volume: 173.25
Hydrophobic surface: 273.715	Hydrophilic surface: 90.438

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

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Ions/Tautomers related molecules

MMs00020808
ALFAAESAR-ZINC00338997