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MMsINC code: MMs00545381

Type: Ionized
Formula: C₁₆H₂₃N₃O₅S

SMILES:

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

InChI:

InChI=1/C16H23N3O5S/c1-2-24-16(21)12-7-9-19(10-8-12)11-15(20)18-13-3-5-14(6-4-13)25(17,22)23/h3-6,12H,2,7-11H2,1H3,(H3,17,18,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1822 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -2.75571	SlogP: -0.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0393768	Sterimol/B1: 2.33062	Sterimol/B2: 2.91436	Sterimol/B3: 4.56443
Sterimol/B4: 6.58932	Sterimol/L: 20.685

Surface and Volume Properties
Accessible surface: 639.496	Positive charged surface: 401.75	Negative charged surface: 237.745	Volume: 335.5
Hydrophobic surface: 423.006	Hydrophilic surface: 216.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00545380
CHEMBLOCK-ZINC04181009