MMsINC Database Search


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MMsINC code: MMs02546586

Type: Neutral
Formula: C₈H₈O₃S

SMILES:

s1cccc1C(=O)CC(OC)=O

InChI:

InChI=1/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7151 kcal/mol

Physical Properties
Molecular Weight: 184.215 g/mol	logS: -1.78655	SlogP: 1.4939	Reactive groups: 1

Topological Properties
Globularity: 0.0150058	Sterimol/B1: 2.37536	Sterimol/B2: 2.37655	Sterimol/B3: 3.59506
Sterimol/B4: 3.67007	Sterimol/L: 13.1511

Surface and Volume Properties
Accessible surface: 367.648	Positive charged surface: 207.804	Negative charged surface: 159.844	Volume: 162.375
Hydrophobic surface: 295.903	Hydrophilic surface: 71.745

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.