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MMsINC code: MMs01730718

Type: Ionized
Formula: C₁₀H₉O₃S-

SMILES:

S=C(Cc1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C10H10O3S/c1-13-8-4-2-7(3-5-8)6-9(14)10(11)12/h2-5H,6H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1386 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -3.31121	SlogP: 0.35747	Reactive groups: 0

Topological Properties
Globularity: 0.0932148	Sterimol/B1: 3.44821	Sterimol/B2: 3.64214	Sterimol/B3: 4.01624
Sterimol/B4: 4.34882	Sterimol/L: 12.319

Surface and Volume Properties
Accessible surface: 403.663	Positive charged surface: 210.434	Negative charged surface: 193.229	Volume: 190.125
Hydrophobic surface: 251.739	Hydrophilic surface: 151.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01730717
IBS-ZINC00139386