MMsINC Database Search


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MMsINC code: MMs01226733

Type: Ionized
Formula: C₁₀H₄O₄S₂-2

SMILES:

s1c(ccc1C(=O)[O-])-c1sc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H6O4S2/c11-9(12)7-3-1-5(15-7)6-2-4-8(16-6)10(13)14/h1-4H,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3535 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -3.8219	SlogP: 0.2036	Reactive groups: 0

Topological Properties
Globularity: 1.78618e-07	Sterimol/B1: 2.18265	Sterimol/B2: 2.18746	Sterimol/B3: 2.45818
Sterimol/B4: 5.05742	Sterimol/L: 14.598

Surface and Volume Properties
Accessible surface: 409.257	Positive charged surface: 125.206	Negative charged surface: 284.051	Volume: 196.875
Hydrophobic surface: 222.7	Hydrophilic surface: 186.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01226732
ENAMINE-ZINC00199201