MMsINC Database Search


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MMsINC code: MMs03035285

Type: Ionized
Formula: C₁₄H₇N₂O₄S-

SMILES:

s1c2cc(ccc2nc1-c1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C14H8N2O4S/c17-14(18)9-3-6-11-12(7-9)21-13(15-11)8-1-4-10(5-2-8)16(19)20/h1-7H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8827 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -5.77573	SlogP: 2.235	Reactive groups: 0

Topological Properties
Globularity: 4.16331e-06	Sterimol/B1: 2.1843	Sterimol/B2: 2.1857	Sterimol/B3: 3.063
Sterimol/B4: 4.87985	Sterimol/L: 17.0918

Surface and Volume Properties
Accessible surface: 485.954	Positive charged surface: 179.564	Negative charged surface: 306.39	Volume: 245.125
Hydrophobic surface: 286.952	Hydrophilic surface: 199.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03035284
PUBCHEM-ZINC03656649