MMsINC Database Search


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MMsINC code: MMs03639195

Type: Neutral
Formula: C₇H₇O₂S+

SMILES:

[SH2+]c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6111 kcal/mol

Physical Properties
Molecular Weight: 155.197 g/mol	logS: -2.36416	SlogP: 0.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0460009	Sterimol/B1: 2.52669	Sterimol/B2: 2.52945	Sterimol/B3: 2.83704
Sterimol/B4: 5.19	Sterimol/L: 9.3307

Surface and Volume Properties
Accessible surface: 324.886	Positive charged surface: 148.294	Negative charged surface: 176.592	Volume: 138.5
Hydrophobic surface: 222.913	Hydrophilic surface: 101.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.