MMsINC Database Search


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MMsINC code: MMs03923877

Type: Neutral
Formula: C₁₇H₂₀O₅S

SMILES:

S(OCCc1cc(OCc2ccccc2)c(OC)cc1)(=O)(=O)C

InChI:

InChI=1/C17H20O5S/c1-20-16-9-8-14(10-11-22-23(2,18)19)12-17(16)21-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1656 kcal/mol

Physical Properties
Molecular Weight: 336.408 g/mol	logS: -3.6543	SlogP: 3.05927	Reactive groups: 0

Topological Properties
Globularity: 0.0865675	Sterimol/B1: 2.03147	Sterimol/B2: 2.669	Sterimol/B3: 4.63751
Sterimol/B4: 9.90752	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 620.912	Positive charged surface: 369.795	Negative charged surface: 251.117	Volume: 312.5
Hydrophobic surface: 517.863	Hydrophilic surface: 103.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.