MMsINC Database Search


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MMsINC code: MMs01649097

Type: Neutral
Formula: C₁₆H₁₇NO₆S₂

SMILES:

s1cccc1S(=O)(=O)NCCC(OCC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C16H17NO6S2/c1-22-14-6-3-2-5-12(14)13(18)11-23-15(19)8-9-17-25(20,21)16-7-4-10-24-16/h2-7,10,17H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1125 kcal/mol

Physical Properties
Molecular Weight: 383.445 g/mol	logS: -3.62759	SlogP: 1.8512	Reactive groups: 1

Topological Properties
Globularity: 0.029015	Sterimol/B1: 2.54326	Sterimol/B2: 2.98652	Sterimol/B3: 5.06655
Sterimol/B4: 7.04967	Sterimol/L: 18.5958

Surface and Volume Properties
Accessible surface: 640.834	Positive charged surface: 359.064	Negative charged surface: 281.77	Volume: 324.375
Hydrophobic surface: 481.033	Hydrophilic surface: 159.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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.