MMsINC Database Search


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MMsINC code: MMs00102961

Type: Neutral
Formula: C₁₃H₁₃N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H13N3O4S/c14-21(19,20)13-7-3-11(4-8-13)15-9-10-1-5-12(6-2-10)16(17)18/h1-8,15H,9H2,(H2,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9069 kcal/mol

Physical Properties
Molecular Weight: 307.33 g/mol	logS: -3.96608	SlogP: 2.1207	Reactive groups: 0

Topological Properties
Globularity: 0.0596364	Sterimol/B1: 2.44488	Sterimol/B2: 3.29986	Sterimol/B3: 3.87659
Sterimol/B4: 4.89955	Sterimol/L: 17.4451

Surface and Volume Properties
Accessible surface: 525.769	Positive charged surface: 246.423	Negative charged surface: 279.346	Volume: 259.125
Hydrophobic surface: 293.482	Hydrophilic surface: 232.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00102962
ASINEX-ZINC00265792