MMsINC Database Search


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MMsINC code: MMs02868434

Type: Neutral
Formula: C₉H₁₀O₅S

SMILES:

S(Oc1ccccc1C(OC)=O)(=O)(=O)C

InChI:

InChI=1/C9H10O5S/c1-13-9(10)7-5-3-4-6-8(7)14-15(2,11)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1831 kcal/mol

Physical Properties
Molecular Weight: 230.24 g/mol	logS: -2.04008	SlogP: 0.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0615835	Sterimol/B1: 2.89355	Sterimol/B2: 2.89403	Sterimol/B3: 4.35977
Sterimol/B4: 6.11417	Sterimol/L: 11.4843

Surface and Volume Properties
Accessible surface: 396.09	Positive charged surface: 232.673	Negative charged surface: 163.418	Volume: 190
Hydrophobic surface: 302.245	Hydrophilic surface: 93.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.