MMsINC Database Search


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MMsINC code: MMs02356096

Type: Neutral
Formula: C₁₆H₁₈O₆S

SMILES:

S(=O)(=O)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1

InChI:

InChI=1/C16H18O6S/c17-9-11-21-13-1-5-15(6-2-13)23(19,20)16-7-3-14(4-8-16)22-12-10-18/h1-8,17-18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5342 kcal/mol

Physical Properties
Molecular Weight: 338.38 g/mol	logS: -3.04511	SlogP: 1.2616	Reactive groups: 0

Topological Properties
Globularity: 0.0740372	Sterimol/B1: 2.4711	Sterimol/B2: 4.75942	Sterimol/B3: 4.83505
Sterimol/B4: 5.69579	Sterimol/L: 19.2049

Surface and Volume Properties
Accessible surface: 593.848	Positive charged surface: 373.145	Negative charged surface: 220.702	Volume: 300
Hydrophobic surface: 420.258	Hydrophilic surface: 173.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.