MMsINC Database Search


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MMsINC code: MMs00011058

Type: Neutral
Formula: C₁₄H₁₂O₆S

SMILES:

S(O)(=O)(=O)c1cc(C(=O)c2ccccc2)c(O)cc1OC

InChI:

InChI=1/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0063 kcal/mol

Physical Properties
Molecular Weight: 308.31 g/mol	logS: -3.19619	SlogP: 1.3128	Reactive groups: 0

Topological Properties
Globularity: 0.134129	Sterimol/B1: 2.09455	Sterimol/B2: 3.75687	Sterimol/B3: 4.78759
Sterimol/B4: 7.5067	Sterimol/L: 14.1636

Surface and Volume Properties
Accessible surface: 510.46	Positive charged surface: 275.705	Negative charged surface: 234.755	Volume: 256.875
Hydrophobic surface: 318.785	Hydrophilic surface: 191.675

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00011059
ACROSORGANICS-ZINC01690324