MMsINC Database Search


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MMsINC code: MMs00369073

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(NC(CCC)C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H18N2O5S/c1-3-4-12(13(17)18)15-21(19,20)11-7-5-10(6-8-11)14-9(2)16/h5-8,12,15H,3-4H2,1-2H3,(H,14,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7489 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.7328	SlogP: -0.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0720452	Sterimol/B1: 3.5077	Sterimol/B2: 3.64625	Sterimol/B3: 4.25738
Sterimol/B4: 5.66923	Sterimol/L: 17.1076

Surface and Volume Properties
Accessible surface: 529.488	Positive charged surface: 287.321	Negative charged surface: 242.167	Volume: 276.625
Hydrophobic surface: 316.887	Hydrophilic surface: 212.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00369072
ASINEX-ZINC04746086