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MMsINC code: MMs00764985

Type: Ionized
Formula: C₁₄H₁₀O₄S-2

SMILES:

S(C(C(=O)[O-])C)c1c2c(cccc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.317 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -5.09751	SlogP: 0.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0897287	Sterimol/B1: 3.04192	Sterimol/B2: 3.74022	Sterimol/B3: 4.17908
Sterimol/B4: 6.46459	Sterimol/L: 11.7434

Surface and Volume Properties
Accessible surface: 442.966	Positive charged surface: 185.409	Negative charged surface: 248.69	Volume: 241.5
Hydrophobic surface: 271.516	Hydrophilic surface: 171.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00764984
CHEMBRIDGE-ZINC04180864