MMsINC Database Search


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MMsINC code: MMs03070073

Type: Ionized
Formula: C₁₀H₁₁O₄S-

SMILES:

S(=O)(=O)(CC)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C10H12O4S/c1-2-15(13,14)9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.959 kcal/mol

Physical Properties
Molecular Weight: 227.26 g/mol	logS: -2.1441	SlogP: -0.22743	Reactive groups: 0

Topological Properties
Globularity: 0.0697437	Sterimol/B1: 2.47984	Sterimol/B2: 3.63605	Sterimol/B3: 3.66062
Sterimol/B4: 3.84201	Sterimol/L: 13.2634

Surface and Volume Properties
Accessible surface: 415.411	Positive charged surface: 201.001	Negative charged surface: 214.41	Volume: 199
Hydrophobic surface: 247.101	Hydrophilic surface: 168.31

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

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Parent related molecule:

MMs03070072
PUBCHEM-ZINC03750856