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ACROSORGANICS-ZINC02141008

MMsINC code: MMs00012908

Type: Ionized
Formula: C₆H₃O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.153 g/mol	logS: -1.75275	SlogP: -0.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0434047	Sterimol/B1: 2.95308	Sterimol/B2: 2.95341	Sterimol/B3: 3.2865
Sterimol/B4: 3.94379	Sterimol/L: 9.54614

Surface and Volume Properties
Accessible surface: 302.229	Positive charged surface: 88.1976	Negative charged surface: 214.031	Volume: 123.125
Hydrophobic surface: 170.675	Hydrophilic surface: 131.554

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

search links for this molecule:

Parent related molecule:

MMs00012907
ACROSORGANICS-ZINC02141008