MMsINC Database Search


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MMsINC code: MMs00022871

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

s1c2c(cc1C(=O)C)cccc2

InChI:

InChI=1/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3289 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -3.3505	SlogP: 3.1039	Reactive groups: 0

Topological Properties
Globularity: 0.00972586	Sterimol/B1: 2.37479	Sterimol/B2: 2.37532	Sterimol/B3: 3.54136
Sterimol/B4: 4.36356	Sterimol/L: 12.0247

Surface and Volume Properties
Accessible surface: 358.396	Positive charged surface: 170.088	Negative charged surface: 182.188	Volume: 167.75
Hydrophobic surface: 317.796	Hydrophilic surface: 40.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.