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ACROSORGANICS-ZINC00284503

MMsINC code: MMs00006631

Type: Neutral
Formula: C₇H₆O₂S

SMILES:

Sc1ccccc1C(O)=O

InChI:

InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7136 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.189 g/mol	logS: -2.37226	SlogP: 1.6735	Reactive groups: 0

Topological Properties
Globularity: 0.0220063	Sterimol/B1: 2.21313	Sterimol/B2: 2.43337	Sterimol/B3: 2.63532
Sterimol/B4: 6.18974	Sterimol/L: 9.79632

Surface and Volume Properties
Accessible surface: 317.023	Positive charged surface: 163.059	Negative charged surface: 153.964	Volume: 136.625
Hydrophobic surface: 187.671	Hydrophilic surface: 129.352

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

MMs00006632
ACROSORGANICS-ZINC00284503