MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03545580

Type: Ionized
Formula: C₁₇H₁₀N₃O₆S-3

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2nc(C(=O)[O-])c(C(=O)[O-])c2-c2ccc
cc2)cc1

InChI:

InChI=1/C17H13N3O6S/c18-27(25,26)12-8-6-11(7-9-12)20-15(10-4-2-1-3-5-10)13(16(21)22)14(19-20)17(23)24/h1-9H,(H4,18,21,22,23,24,25,26)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.14 kcal/mol

Physical Properties
Molecular Weight: 384.348 g/mol	logS: -4.79759	SlogP: -0.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0974084	Sterimol/B1: 2.55476	Sterimol/B2: 3.44989	Sterimol/B3: 3.73577
Sterimol/B4: 10.4383	Sterimol/L: 14.6726

Surface and Volume Properties
Accessible surface: 577.469	Positive charged surface: 205.125	Negative charged surface: 372.344	Volume: 309.25
Hydrophobic surface: 301.302	Hydrophilic surface: 276.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 7	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

search links for this molecule:

Parent related molecule:

MMs03545579
PUBCHEM-ZINC06116603