MMsINC Database Search


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MMsINC code: MMs02222079

Type: Neutral
Formula: C₁₄H₁₀O₆S

SMILES:

S(=O)(=O)(c1c(cccc1C(O)=O)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H10O6S/c15-13(16)10-7-4-8-11(14(17)18)12(10)21(19,20)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0662 kcal/mol

Physical Properties
Molecular Weight: 306.294 g/mol	logS: -3.28823	SlogP: 1.9158	Reactive groups: 0

Topological Properties
Globularity: 0.176107	Sterimol/B1: 2.57691	Sterimol/B2: 4.99098	Sterimol/B3: 5.46052
Sterimol/B4: 5.66737	Sterimol/L: 11.9962

Surface and Volume Properties
Accessible surface: 453.747	Positive charged surface: 225.863	Negative charged surface: 227.884	Volume: 247
Hydrophobic surface: 272.949	Hydrophilic surface: 180.798

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02222080
NCID-ZINC01559270