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MMsINC code: MMs01112317

Type: Neutral
Formula: C₁₄H₈O₆S

SMILES:

S(O)(=O)c1cc2c(c(O)c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O6S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(21(19)20)13(17)14(10)18/h1-5,17-18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2435 kcal/mol

Physical Properties
Molecular Weight: 304.278 g/mol	logS: -3.36065	SlogP: 0.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0144817	Sterimol/B1: 2.68175	Sterimol/B2: 2.70029	Sterimol/B3: 3.35118
Sterimol/B4: 5.79743	Sterimol/L: 14.1588

Surface and Volume Properties
Accessible surface: 458.163	Positive charged surface: 247.658	Negative charged surface: 210.505	Volume: 238.25
Hydrophobic surface: 211.543	Hydrophilic surface: 246.62

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01112318
CHEMSTAR-ZINC04499597