MMsINC Database Search


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MMsINC code: MMs00444883

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCc3c2cccc3)cc1C(=O)NCCOC

InChI:

InChI=1/C17H20N2O4S2/c1-23-10-8-18-17(20)16-11-14(12-24-16)25(21,22)19-9-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,11-12H,4,6,8-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2363 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.60338	SlogP: 2.26577	Reactive groups: 0

Topological Properties
Globularity: 0.0810209	Sterimol/B1: 2.93859	Sterimol/B2: 3.50845	Sterimol/B3: 5.81389
Sterimol/B4: 6.24546	Sterimol/L: 17.0172

Surface and Volume Properties
Accessible surface: 615.612	Positive charged surface: 381.625	Negative charged surface: 233.986	Volume: 331.25
Hydrophobic surface: 508.136	Hydrophilic surface: 107.476

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.