MMsINC Database Search


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MMsINC code: MMs01080413

Type: Ionized
Formula: C₉H₉O₃S-

SMILES:

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

InChI:

InChI=1/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0249 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -2.68651	SlogP: 0.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0519373	Sterimol/B1: 2.40603	Sterimol/B2: 2.75971	Sterimol/B3: 2.97645
Sterimol/B4: 6.50932	Sterimol/L: 11.6767

Surface and Volume Properties
Accessible surface: 385.085	Positive charged surface: 205.146	Negative charged surface: 179.939	Volume: 178.625
Hydrophobic surface: 252.922	Hydrophilic surface: 132.163

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:

MMs01080412
CHEMSTAR-ZINC02166978