MMsINC Database Search


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MMsINC code: MMs02774942

Type: Neutral
Formula: C₂₀H₂₄O₆S₂

SMILES:

S(=O)(=O)(C(C)C)c1ccc(cc1)COC(=O)CCS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H24O6S2/c1-15(2)28(24,25)19-10-6-17(7-11-19)14-26-20(21)12-13-27(22,23)18-8-4-16(3)5-9-18/h4-11,15H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2511 kcal/mol

Physical Properties
Molecular Weight: 424.538 g/mol	logS: -4.85259	SlogP: 3.35072	Reactive groups: 1

Topological Properties
Globularity: 0.0266967	Sterimol/B1: 2.43041	Sterimol/B2: 3.04839	Sterimol/B3: 4.55304
Sterimol/B4: 5.52649	Sterimol/L: 23.7747

Surface and Volume Properties
Accessible surface: 708.387	Positive charged surface: 386.568	Negative charged surface: 321.819	Volume: 380.875
Hydrophobic surface: 513.496	Hydrophilic surface: 194.891

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.