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ACROSORGANICS-ZINC00152267

MMsINC code: MMs00004556

Type: Neutral
Formula: C₆H₆O₂S

SMILES:

s1c(ccc1C)C(O)=O

InChI:

InChI=1/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.99 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.178 g/mol	logS: -1.47434	SlogP: 1.75472	Reactive groups: 0

Topological Properties
Globularity: 0.0177375	Sterimol/B1: 2.19238	Sterimol/B2: 2.51211	Sterimol/B3: 2.8464
Sterimol/B4: 4.30216	Sterimol/L: 10.2912

Surface and Volume Properties
Accessible surface: 305.76	Positive charged surface: 146.583	Negative charged surface: 159.177	Volume: 123.875
Hydrophobic surface: 205.76	Hydrophilic surface: 100

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

MMs00004557
ACROSORGANICS-ZINC00152267