MMsINC Database Search


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MMsINC code: MMs03222987

Type: Neutral
Formula: C₇H₆O₂S

SMILES:

s1cccc1C(=O)C(=O)C

InChI:

InChI=1/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0485 kcal/mol

Physical Properties
Molecular Weight: 154.189 g/mol	logS: -1.83517	SlogP: 1.5198	Reactive groups: 1

Topological Properties
Globularity: 0.0145338	Sterimol/B1: 2.37468	Sterimol/B2: 2.37543	Sterimol/B3: 3.6116
Sterimol/B4: 3.64557	Sterimol/L: 10.7182

Surface and Volume Properties
Accessible surface: 317.258	Positive charged surface: 142.635	Negative charged surface: 174.623	Volume: 137.375
Hydrophobic surface: 249.577	Hydrophilic surface: 67.681

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