MMsINC Database Search


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MMsINC code: MMs01243273

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

Sc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.452 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -2.78459	SlogP: 1.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0197471	Sterimol/B1: 2.39901	Sterimol/B2: 2.53587	Sterimol/B3: 3.44104
Sterimol/B4: 4.13059	Sterimol/L: 12.4172

Surface and Volume Properties
Accessible surface: 361.083	Positive charged surface: 213.129	Negative charged surface: 147.954	Volume: 155.25
Hydrophobic surface: 265.634	Hydrophilic surface: 95.449

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.