MMsINC Database Search


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MMsINC code: MMs00444534

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H18N2O5S2/c1-12(20)13-2-4-14(5-3-13)18-17(21)16-10-15(11-25-16)26(22,23)19-6-8-24-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2705 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -3.67885	SlogP: 2.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0429514	Sterimol/B1: 2.47728	Sterimol/B2: 4.05278	Sterimol/B3: 4.99132
Sterimol/B4: 5.31434	Sterimol/L: 19.8209

Surface and Volume Properties
Accessible surface: 622.125	Positive charged surface: 350.125	Negative charged surface: 272	Volume: 338.375
Hydrophobic surface: 469.901	Hydrophilic surface: 152.224

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.