MMsINC Database Search


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MMsINC code: MMs02308227

Type: Neutral
Formula: C₁₁H₈O₆S

SMILES:

S(O)(=O)(=O)c1c2c(cc(C(O)=O)c1O)cccc2

InChI:

InChI=1/C11H8O6S/c12-9-8(11(13)14)5-6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5,12H,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1208 kcal/mol

Physical Properties
Molecular Weight: 268.245 g/mol	logS: -2.92028	SlogP: 0.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0289107	Sterimol/B1: 2.54363	Sterimol/B2: 3.00318	Sterimol/B3: 3.22845
Sterimol/B4: 7.47469	Sterimol/L: 11.5425

Surface and Volume Properties
Accessible surface: 419.365	Positive charged surface: 197.146	Negative charged surface: 211.148	Volume: 204.5
Hydrophobic surface: 192.963	Hydrophilic surface: 226.402

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02308228
NCID-ZINC01672147