MMsINC Database Search


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MMsINC code: MMs01660311

Type: Ionized
Formula: C₇H₇N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C7H7N2O4S2/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3,(H-,8,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6699 kcal/mol

Physical Properties
Molecular Weight: 247.275 g/mol	logS: -3.44751	SlogP: 1.2883	Reactive groups: 0

Topological Properties
Globularity: 0.121525	Sterimol/B1: 3.06988	Sterimol/B2: 3.09768	Sterimol/B3: 3.80234
Sterimol/B4: 5.60666	Sterimol/L: 11.717

Surface and Volume Properties
Accessible surface: 399.087	Positive charged surface: 126.891	Negative charged surface: 272.196	Volume: 186.625
Hydrophobic surface: 182.693	Hydrophilic surface: 216.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs01660310
ENAMINE-ZINC06259798