MMsINC Database Search


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MMsINC code: MMs00067232

Type: Ionized
Formula: C₁₂H₁₂N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C12H13N3O5S/c13-21(19,20)9-3-1-8(2-4-9)14-10(16)7-15-11(17)5-6-12(15)18/h1-4H,5-7H2,(H3,13,14,16,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7085 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -2.20454	SlogP: -0.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0505472	Sterimol/B1: 3.17007	Sterimol/B2: 3.99092	Sterimol/B3: 4.03831
Sterimol/B4: 4.84192	Sterimol/L: 16.2435

Surface and Volume Properties
Accessible surface: 504.186	Positive charged surface: 245.279	Negative charged surface: 258.907	Volume: 255.125
Hydrophobic surface: 273.956	Hydrophilic surface: 230.23

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

MMs00067231
ASINEX-ZINC00062214