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MMsINC code: MMs00221075

Type: Neutral
Formula: C₂₁H₂₉N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C21H29N3O4S2/c1-3-22-14-16-24(17-15-22)30(27,28)21-12-10-20(11-13-21)29(25,26)23(4-2)18-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4669 kcal/mol

Physical Properties
Molecular Weight: 451.612 g/mol	logS: -3.68105	SlogP: 2.49	Reactive groups: 0

Topological Properties
Globularity: 0.0431429	Sterimol/B1: 2.68255	Sterimol/B2: 4.43309	Sterimol/B3: 6.02341
Sterimol/B4: 6.10672	Sterimol/L: 21.7226

Surface and Volume Properties
Accessible surface: 700.7	Positive charged surface: 441.993	Negative charged surface: 258.707	Volume: 415.25
Hydrophobic surface: 550.869	Hydrophilic surface: 149.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00221076
ASINEX-ZINC00921043