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MMsINC code: MMs01287873

Type: Ionized
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H25N3O3S/c21-27(25,26)19-8-6-18(7-9-19)22-20(24)15-23-12-10-17(11-13-23)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H3,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6026 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.483	SlogP: 1.13427	Reactive groups: 0

Topological Properties
Globularity: 0.0510696	Sterimol/B1: 2.72665	Sterimol/B2: 2.89179	Sterimol/B3: 4.58528
Sterimol/B4: 7.43518	Sterimol/L: 20.3539

Surface and Volume Properties
Accessible surface: 673.209	Positive charged surface: 396.981	Negative charged surface: 276.228	Volume: 372.25
Hydrophobic surface: 509.291	Hydrophilic surface: 163.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs01287871
ENAMINE-ZINC02840804