MMsINC Database Search


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MMsINC code: MMs03433425

Type: Ionized
Formula: C₁₂H₁₀N₃O₄S₂-

SMILES:

S(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H10N3O4S2/c13-21(18,19)12-7-1-9(2-8-12)14-20-11-5-3-10(4-6-11)15(16)17/h1-8,14H,(H-,13,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3075 kcal/mol

Physical Properties
Molecular Weight: 324.361 g/mol	logS: -4.96866	SlogP: 2.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0697714	Sterimol/B1: 2.45764	Sterimol/B2: 3.57188	Sterimol/B3: 4.90473
Sterimol/B4: 5.27594	Sterimol/L: 16.9892

Surface and Volume Properties
Accessible surface: 514.184	Positive charged surface: 187.052	Negative charged surface: 327.132	Volume: 260.25
Hydrophobic surface: 309.671	Hydrophilic surface: 204.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03433424
PUBCHEM-ZINC05895752