MMsINC Database Search


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MMsINC code: MMs03076264

Type: Neutral
Formula: C₁₆H₁₈O₆S

SMILES:

S1CC(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C16H18O6S/c1-2-8-5-13(18)22-12-6-9(3-4-10(8)12)21-16-15(20)14(19)11(17)7-23-16/h3-6,11,14-17,19-20H,2,7H2,1H3/t11-,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.089 kcal/mol

Physical Properties
Molecular Weight: 338.38 g/mol	logS: -4.08083	SlogP: 0.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0476777	Sterimol/B1: 2.01107	Sterimol/B2: 2.54089	Sterimol/B3: 4.55082
Sterimol/B4: 6.75214	Sterimol/L: 15.4841

Surface and Volume Properties
Accessible surface: 546.216	Positive charged surface: 339.749	Negative charged surface: 206.468	Volume: 291.5
Hydrophobic surface: 298.533	Hydrophilic surface: 247.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.