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MMsINC code: MMs02374124

Type: Ionized
Formula: C₁₅H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(NC(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O5S2/c1-11-2-6-14(7-3-11)25(22,23)18-15(19)17-10-12-4-8-13(9-5-12)24(16,20)21/h2-9H,10H2,1H3,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.2231 kcal/mol

Physical Properties
Molecular Weight: 382.441 g/mol	logS: -4.1441	SlogP: 1.42112	Reactive groups: 0

Topological Properties
Globularity: 0.0584653	Sterimol/B1: 2.21582	Sterimol/B2: 3.50927	Sterimol/B3: 4.03026
Sterimol/B4: 7.17761	Sterimol/L: 19.2624

Surface and Volume Properties
Accessible surface: 611.898	Positive charged surface: 294.93	Negative charged surface: 316.968	Volume: 319.125
Hydrophobic surface: 378.037	Hydrophilic surface: 233.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02374123
NCID-ZINC01862264