MMsINC Database Search


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MMsINC code: MMs00530122

Type: Neutral
Formula: C₁₀H₁₂O₆S

SMILES:

S(Oc1c(OC)cc(cc1OC)C=O)(=O)(=O)C

InChI:

InChI=1/C10H12O6S/c1-14-8-4-7(6-11)5-9(15-2)10(8)16-17(3,12)13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3414 kcal/mol

Physical Properties
Molecular Weight: 260.266 g/mol	logS: -1.76522	SlogP: 0.8547	Reactive groups: 1

Topological Properties
Globularity: 0.0812978	Sterimol/B1: 2.52552	Sterimol/B2: 3.30373	Sterimol/B3: 4.24067
Sterimol/B4: 7.29353	Sterimol/L: 10.9727

Surface and Volume Properties
Accessible surface: 433.943	Positive charged surface: 282.907	Negative charged surface: 151.037	Volume: 214.875
Hydrophobic surface: 287.125	Hydrophilic surface: 146.818

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