MMsINC Database Search


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MMsINC code: MMs00444263

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C17H20N2O4S2/c1-23-15-8-4-3-7-14(15)18-17(20)16-11-13(12-24-16)25(21,22)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6385 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.87963	SlogP: 3.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0599139	Sterimol/B1: 2.53584	Sterimol/B2: 2.86112	Sterimol/B3: 5.51581
Sterimol/B4: 7.31431	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 616.255	Positive charged surface: 377.181	Negative charged surface: 239.074	Volume: 332.75
Hydrophobic surface: 519.58	Hydrophilic surface: 96.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.