MMsINC Database Search


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MMsINC code: MMs02285387

Type: Neutral
Formula: C₈H₈O₇S

SMILES:

S(Oc1ccc(cc1OC)C(O)=O)(O)(=O)=O

InChI:

InChI=1/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1908 kcal/mol

Physical Properties
Molecular Weight: 248.211 g/mol	logS: -1.58751	SlogP: 0.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0667417	Sterimol/B1: 2.35429	Sterimol/B2: 2.75328	Sterimol/B3: 3.11275
Sterimol/B4: 7.20421	Sterimol/L: 12.42

Surface and Volume Properties
Accessible surface: 402.883	Positive charged surface: 219.453	Negative charged surface: 183.431	Volume: 184.125
Hydrophobic surface: 174.232	Hydrophilic surface: 228.651

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02285388
NCID-ZINC01644138