MMsINC Database Search


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MMsINC code: MMs00317722

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(=O)(CC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9176 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -2.08263	SlogP: -0.1563	Reactive groups: 0

Topological Properties
Globularity: 0.0876358	Sterimol/B1: 2.43031	Sterimol/B2: 3.83193	Sterimol/B3: 3.84244
Sterimol/B4: 5.15902	Sterimol/L: 11.4937

Surface and Volume Properties
Accessible surface: 374.519	Positive charged surface: 169.47	Negative charged surface: 205.049	Volume: 180.625
Hydrophobic surface: 232.611	Hydrophilic surface: 141.908

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:

MMs00317721
ASINEX-ZINC04206494