MMsINC Database Search


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MMsINC code: MMs00291516

Type: Neutral
Formula: C₁₁H₁₀N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C11H10N4O4S/c12-20(18,19)9-5-3-8(4-6-9)14-11-10(15(16)17)2-1-7-13-11/h1-7H,(H,13,14)(H2,12,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5063 kcal/mol

Physical Properties
Molecular Weight: 294.291 g/mol	logS: -3.07516	SlogP: 1.3808	Reactive groups: 0

Topological Properties
Globularity: 0.041159	Sterimol/B1: 2.54198	Sterimol/B2: 2.70431	Sterimol/B3: 3.68144
Sterimol/B4: 6.41521	Sterimol/L: 14.1358

Surface and Volume Properties
Accessible surface: 476.657	Positive charged surface: 229.295	Negative charged surface: 247.363	Volume: 234.625
Hydrophobic surface: 251.762	Hydrophilic surface: 224.895

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

Ions/Tautomers related molecules

MMs00291517
ASINEX-ZINC03880511