MMsINC Database Search


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MMsINC code: MMs00044222

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(=O)(C)c1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C9H10O4S/c1-14(12,13)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6257 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -1.81689	SlogP: -0.61753	Reactive groups: 0

Topological Properties
Globularity: 0.113175	Sterimol/B1: 2.19872	Sterimol/B2: 2.85759	Sterimol/B3: 4.21055
Sterimol/B4: 5.7335	Sterimol/L: 11.8346

Surface and Volume Properties
Accessible surface: 389.26	Positive charged surface: 170.391	Negative charged surface: 218.869	Volume: 180.875
Hydrophobic surface: 232.522	Hydrophilic surface: 156.738

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:

MMs00044221
APOLLO-ZINC00154068