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ACROSORGANICS-ZINC02141008

MMsINC code: MMs00012907

Type: Neutral
Formula: C₆H₄O₃S

SMILES:

s1cccc1C(=O)C(O)=O

InChI:

InChI=1/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0026 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.161 g/mol	logS: -1.4923	SlogP: 1.0154	Reactive groups: 0

Topological Properties
Globularity: 1.8638e-07	Sterimol/B1: 2.18388	Sterimol/B2: 2.18612	Sterimol/B3: 3.35906
Sterimol/B4: 3.93674	Sterimol/L: 10.4958

Surface and Volume Properties
Accessible surface: 304.794	Positive charged surface: 126.821	Negative charged surface: 177.973	Volume: 126.75
Hydrophobic surface: 168.154	Hydrophilic surface: 136.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00012908
ACROSORGANICS-ZINC02141008