MMsINC Database Search


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MMsINC code: MMs01345846

Type: Neutral
Formula: C₂₀H₁₈O₆S

SMILES:

S(=O)(=O)(CCC(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)c1ccccc1

InChI:

InChI=1/C20H18O6S/c1-14-7-8-17-15(12-20(22)26-18(17)11-14)13-25-19(21)9-10-27(23,24)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4167 kcal/mol

Physical Properties
Molecular Weight: 386.424 g/mol	logS: -5.47963	SlogP: 2.70462	Reactive groups: 1

Topological Properties
Globularity: 0.0246613	Sterimol/B1: 2.67196	Sterimol/B2: 3.61546	Sterimol/B3: 3.62021
Sterimol/B4: 7.58342	Sterimol/L: 20.7067

Surface and Volume Properties
Accessible surface: 652.804	Positive charged surface: 341.499	Negative charged surface: 311.305	Volume: 343.625
Hydrophobic surface: 491.421	Hydrophilic surface: 161.383

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.