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PUBCHEM-ZINC05681481

MMsINC code: MMs03345986

Type: Ionized
Formula: C₈H₇O₃S-

SMILES:

SCc1cc(ccc1O)C(=O)[O-]

InChI:

InChI=1/C8H8O3S/c9-7-2-1-5(8(10)11)3-6(7)4-12/h1-3,9,12H,4H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.243 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -2.2148	SlogP: 0.4519	Reactive groups: 1

Topological Properties
Globularity: 0.0330878	Sterimol/B1: 2.79086	Sterimol/B2: 3.15249	Sterimol/B3: 3.36943
Sterimol/B4: 5.34059	Sterimol/L: 11.4039

Surface and Volume Properties
Accessible surface: 348.216	Positive charged surface: 154.11	Negative charged surface: 194.106	Volume: 157.125
Hydrophobic surface: 173.486	Hydrophilic surface: 174.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03345985
PUBCHEM-ZINC05681481