MMsINC Database Search


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MMsINC code: MMs00290150

Type: Ionized
Formula: C₁₂H₁₁N₃O₅S-2

SMILES:

S(N=Nc1cc(ccc1)C(=O)[O-])CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H13N3O5S/c1-7(16)13-10(12(19)20)6-21-15-14-9-4-2-3-8(5-9)11(17)18/h2-5,10H,6H2,1H3,(H,13,16)(H,17,18)(H,19,20)/p-2/b15-14+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0622 kcal/mol

Physical Properties
Molecular Weight: 309.302 g/mol	logS: -3.22369	SlogP: -0.9634	Reactive groups: 0

Topological Properties
Globularity: 0.100657	Sterimol/B1: 2.36306	Sterimol/B2: 3.66005	Sterimol/B3: 4.4943
Sterimol/B4: 6.41253	Sterimol/L: 15.5906

Surface and Volume Properties
Accessible surface: 522.575	Positive charged surface: 225.479	Negative charged surface: 297.096	Volume: 260.125
Hydrophobic surface: 310.813	Hydrophilic surface: 211.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00290149
ASINEX-ZINC03764910