MMsINC Database Search


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MMsINC code: MMs00086495

Type: Ionized
Formula: C₁₂H₁₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC1CC(=O)N(C)C1=O

InChI:

InChI=1/C12H14N3O4S/c1-15-11(16)6-10(12(15)17)14-7-8-2-4-9(5-3-8)20(13,18)19/h2-5,10,14H,6-7H2,1H3,(H-,13,18,19)/q-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2966 kcal/mol

Physical Properties
Molecular Weight: 296.327 g/mol	logS: -1.86103	SlogP: -0.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0499479	Sterimol/B1: 2.51642	Sterimol/B2: 3.39352	Sterimol/B3: 3.77208
Sterimol/B4: 5.36773	Sterimol/L: 16.4861

Surface and Volume Properties
Accessible surface: 512.433	Positive charged surface: 285.709	Negative charged surface: 226.723	Volume: 253
Hydrophobic surface: 310.082	Hydrophilic surface: 202.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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

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Parent related molecule:

MMs00086494
ASINEX-ZINC00182011