MMsINC Database Search


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MMsINC code: MMs03211809

Type: Ionized
Formula: C₇H₉N₂O₄S₂-

SMILES:

S(=O)(=O)(CC)c1cccnc1S(=O)([O-])=[NH]

InChI:

InChI=1/C7H9N2O4S2/c1-2-14(10,11)6-4-3-5-9-7(6)15(8,12)13/h3-5H,2H2,1H3,(H-,8,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.104 kcal/mol

Physical Properties
Molecular Weight: 249.291 g/mol	logS: -1.1569	SlogP: -0.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0916815	Sterimol/B1: 2.44788	Sterimol/B2: 4.01347	Sterimol/B3: 4.25359
Sterimol/B4: 5.61599	Sterimol/L: 11.47

Surface and Volume Properties
Accessible surface: 390.605	Positive charged surface: 189.29	Negative charged surface: 201.315	Volume: 189.875
Hydrophobic surface: 217.876	Hydrophilic surface: 172.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03211808
PUBCHEM-ZINC05139943