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MMsINC code: MMs03116437

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S₃

SMILES:

s1c(ccc1S(=O)(=O)NCc1ccc(S(=O)(=O)N)cc1)-c1ncccc1

InChI:

InChI=1/C16H15N3O4S3/c17-25(20,21)13-6-4-12(5-7-13)11-19-26(22,23)16-9-8-15(24-16)14-3-1-2-10-18-14/h1-10,19H,11H2,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8268 kcal/mol

Physical Properties
Molecular Weight: 409.511 g/mol	logS: -4.28822	SlogP: 2.2024	Reactive groups: 0

Topological Properties
Globularity: 0.0618323	Sterimol/B1: 2.35241	Sterimol/B2: 2.5947	Sterimol/B3: 5.06139
Sterimol/B4: 7.97255	Sterimol/L: 18.8673

Surface and Volume Properties
Accessible surface: 633.052	Positive charged surface: 309.938	Negative charged surface: 323.114	Volume: 332.5
Hydrophobic surface: 400.231	Hydrophilic surface: 232.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03116438
PUBCHEM-ZINC04362729