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MMsINC code: MMs02167165

Type: Ionized
Formula: C₁₄H₁₄N₃O₅S₂-

SMILES:

S(=O)(=O)(NC(=O)Nc1cc(S(=O)([O-])=[NH])ccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O5S2/c1-10-5-7-12(8-6-10)24(21,22)17-14(18)16-11-3-2-4-13(9-11)23(15,19)20/h2-9H,1H3,(H4,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4796 kcal/mol

Physical Properties
Molecular Weight: 368.414 g/mol	logS: -4.20006	SlogP: 1.47702	Reactive groups: 0

Topological Properties
Globularity: 0.0939456	Sterimol/B1: 2.44539	Sterimol/B2: 3.31023	Sterimol/B3: 5.43181
Sterimol/B4: 7.5016	Sterimol/L: 17.014

Surface and Volume Properties
Accessible surface: 582.441	Positive charged surface: 257.339	Negative charged surface: 325.102	Volume: 301.875
Hydrophobic surface: 354	Hydrophilic surface: 228.441

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

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Parent related molecule:

MMs02167164
MAYBRIDGE-ZINC04325117