MMsINC Database Search


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MMsINC code: MMs01225563

Type: Ionized
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+]2CCCCC2)cc1

InChI:

InChI=1/C13H19N3O3S/c14-20(18,19)12-6-4-11(5-7-12)15-13(17)10-16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H3,14,15,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4437 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -2.46562	SlogP: -0.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0476381	Sterimol/B1: 3.00053	Sterimol/B2: 3.38791	Sterimol/B3: 3.73749
Sterimol/B4: 4.54781	Sterimol/L: 16.8742

Surface and Volume Properties
Accessible surface: 531.254	Positive charged surface: 326.191	Negative charged surface: 205.062	Volume: 272.375
Hydrophobic surface: 370.033	Hydrophilic surface: 161.221

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:

MMs01225561
ENAMINE-ZINC00146373