MMsINC Database Search


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MMsINC code: MMs00169642

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(S(=O)(=O)NCC(C)C)cc1

InChI:

InChI=1/C20H27N3O4S2/c1-17(2)16-21-28(24,25)19-8-10-20(11-9-19)29(26,27)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.14 kcal/mol

Physical Properties
Molecular Weight: 437.585 g/mol	logS: -3.73776	SlogP: 2.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0356609	Sterimol/B1: 2.98727	Sterimol/B2: 4.1293	Sterimol/B3: 4.31913
Sterimol/B4: 6.09349	Sterimol/L: 21.7675

Surface and Volume Properties
Accessible surface: 694.38	Positive charged surface: 408.746	Negative charged surface: 285.635	Volume: 395.125
Hydrophobic surface: 513.622	Hydrophilic surface: 180.758

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.