MMsINC Database Search


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MMsINC code: MMs02306354

Type: Neutral
Formula: C₁₆H₁₄N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(S(O)(=O)=O)cc1)c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O5S2/c17-11-5-7-12(8-6-11)24(19,20)18-15-9-10-16(25(21,22)23)14-4-2-1-3-13(14)15/h1-10,18H,17H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8459 kcal/mol

Physical Properties
Molecular Weight: 378.429 g/mol	logS: -4.69555	SlogP: 1.9038	Reactive groups: 0

Topological Properties
Globularity: 0.289795	Sterimol/B1: 2.43114	Sterimol/B2: 2.72638	Sterimol/B3: 6.56396
Sterimol/B4: 8.23104	Sterimol/L: 12.9796

Surface and Volume Properties
Accessible surface: 542.07	Positive charged surface: 256.059	Negative charged surface: 278.446	Volume: 303.375
Hydrophobic surface: 294.246	Hydrophilic surface: 247.824

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02306355
NCID-ZINC01670310