MMsINC Database Search


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MMsINC code: MMs00447416

Type: Ionized
Formula: C₁₀H₁₁N₃O₅S-2

SMILES:

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

InChI:

InChI=1/C10H13N3O5S/c1-6(9(14)15)12-10(16)13-7-2-4-8(5-3-7)19(11,17)18/h2-6H,1H3,(H5,11,12,13,14,15,16,17,18)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1701 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -2.26269	SlogP: -1.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0327372	Sterimol/B1: 2.42911	Sterimol/B2: 2.63156	Sterimol/B3: 4.06626
Sterimol/B4: 5.00607	Sterimol/L: 16.2027

Surface and Volume Properties
Accessible surface: 485.456	Positive charged surface: 213.626	Negative charged surface: 271.83	Volume: 230.75
Hydrophobic surface: 220.911	Hydrophilic surface: 264.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 5	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:

MMs00447415
AURORAFEINCHEMIE-ZINC00537319