MMsINC Database Search


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MMsINC code: MMs02864560

Type: Neutral
Formula: C₁₇H₁₆O₅S

SMILES:

S(=O)(=O)(C(C(=O)c1ccccc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C17H16O5S/c1-2-22-17(19)16(15(18)13-9-5-3-6-10-13)23(20,21)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1537 kcal/mol

Physical Properties
Molecular Weight: 332.376 g/mol	logS: -4.3602	SlogP: 2.2749	Reactive groups: 0

Topological Properties
Globularity: 0.135852	Sterimol/B1: 2.31559	Sterimol/B2: 4.02026	Sterimol/B3: 4.1962
Sterimol/B4: 9.31696	Sterimol/L: 14.8705

Surface and Volume Properties
Accessible surface: 553.617	Positive charged surface: 284.522	Negative charged surface: 269.094	Volume: 300.5
Hydrophobic surface: 438.043	Hydrophilic surface: 115.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.