MMsINC Database Search


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MMsINC code: MMs02860519

Type: Neutral
Formula: C₇H₈O₅S

SMILES:

S(Oc1ccccc1OC)(O)(=O)=O

InChI:

InChI=1/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8311 kcal/mol

Physical Properties
Molecular Weight: 204.202 g/mol	logS: -1.61811	SlogP: 0.3111	Reactive groups: 0

Topological Properties
Globularity: 0.0841441	Sterimol/B1: 2.55449	Sterimol/B2: 2.81861	Sterimol/B3: 2.9751
Sterimol/B4: 6.80649	Sterimol/L: 9.81892

Surface and Volume Properties
Accessible surface: 358.443	Positive charged surface: 198.527	Negative charged surface: 159.915	Volume: 158.625
Hydrophobic surface: 226.553	Hydrophilic surface: 131.89

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02860520
PUBCHEM-ZINC02034201