MMsINC Database Search


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MMsINC code: MMs03715881

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

s1ccc(C)c1\C=C/C(O)=O

InChI:

InChI=1/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5683 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -1.82724	SlogP: 2.15432	Reactive groups: 0

Topological Properties
Globularity: 0.109345	Sterimol/B1: 2.11541	Sterimol/B2: 2.31796	Sterimol/B3: 3.74134
Sterimol/B4: 6.03763	Sterimol/L: 10.1005

Surface and Volume Properties
Accessible surface: 338.237	Positive charged surface: 176.28	Negative charged surface: 161.957	Volume: 152.75
Hydrophobic surface: 257.864	Hydrophilic surface: 80.373

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: no related molecules available.