MMsINC Database Search


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MMsINC code: MMs00582155

Type: Neutral
Formula: C₁₆H₁₆O₆S

SMILES:

s1c(C)c(C(OC)=O)c(O)c1C(O)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H16O6S/c1-8-11(16(20)22-3)13(18)15(23-8)14(19)12(17)9-5-4-6-10(7-9)21-2/h4-7,14,18-19H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1462 kcal/mol

Physical Properties
Molecular Weight: 336.364 g/mol	logS: -3.44537	SlogP: 2.56912	Reactive groups: 0

Topological Properties
Globularity: 0.0578552	Sterimol/B1: 2.46035	Sterimol/B2: 3.03754	Sterimol/B3: 4.37396
Sterimol/B4: 6.08391	Sterimol/L: 18.2117

Surface and Volume Properties
Accessible surface: 574.284	Positive charged surface: 361.005	Negative charged surface: 213.279	Volume: 297.5
Hydrophobic surface: 434.246	Hydrophilic surface: 140.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.