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SIAL-ZINC04787230

MMsINC code: MMs03925206

Type: Ionized
Formula: C₈H₇O₃S-

SMILES:

S(C)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.17086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -2.27418	SlogP: 0.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0464612	Sterimol/B1: 2.4039	Sterimol/B2: 3.63484	Sterimol/B3: 3.99545
Sterimol/B4: 4.71362	Sterimol/L: 11.4619

Surface and Volume Properties
Accessible surface: 346.392	Positive charged surface: 148.649	Negative charged surface: 197.742	Volume: 157
Hydrophobic surface: 188.917	Hydrophilic surface: 157.475

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:

MMs03925205
SIAL-ZINC04787230