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MMsINC code: MMs03116438

Type: Ionized
Formula: C₁₆H₁₄N₃O₄S₃-

SMILES:

s1c(ccc1S(=O)(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)-c1ncccc1

InChI:

InChI=1/C16H14N3O4S3/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,(H-,17,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6846 kcal/mol

Physical Properties
Molecular Weight: 408.503 g/mol	logS: -4.31261	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0553215	Sterimol/B1: 2.36164	Sterimol/B2: 3.16372	Sterimol/B3: 4.91283
Sterimol/B4: 8.26141	Sterimol/L: 18.8189

Surface and Volume Properties
Accessible surface: 631.374	Positive charged surface: 280.428	Negative charged surface: 350.946	Volume: 333.875
Hydrophobic surface: 423.905	Hydrophilic surface: 207.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03116437
PUBCHEM-ZINC04362729