MMsINC Database Search


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MMsINC code: MMs02184207

Type: Ionized
Formula: C₁₄H₁₃N₃O₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(N)c(N=Nc2cc(S(=O)(=O)[O-])c(cc2)C)cc1C

InChI:

InChI=1/C14H15N3O6S2/c1-8-3-4-10(6-13(8)24(18,19)20)16-17-12-5-9(2)14(7-11(12)15)25(21,22)23/h3-7H,15H2,1-2H3,(H,18,19,20)(H,21,22,23)/p-2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.544 kcal/mol

Physical Properties
Molecular Weight: 383.405 g/mol	logS: -3.56268	SlogP: 2.10924	Reactive groups: 0

Topological Properties
Globularity: 0.0159422	Sterimol/B1: 2.97545	Sterimol/B2: 3.31635	Sterimol/B3: 4.31198
Sterimol/B4: 5.87856	Sterimol/L: 16.5015

Surface and Volume Properties
Accessible surface: 573.246	Positive charged surface: 216.038	Negative charged surface: 357.208	Volume: 301.75
Hydrophobic surface: 316.96	Hydrophilic surface: 256.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs02184206
MDPI-ZINC04235236