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MMsINC code: MMs02057261

Type: Ionized
Formula: C₁₄H₁₃N₂O₅S₂-

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H14N2O5S2/c1-22(18,19)13-5-3-2-4-12(13)14(17)16-10-6-8-11(9-7-10)23(15,20)21/h2-9H,1H3,(H3,15,16,17,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8543 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -3.74656	SlogP: 1.314	Reactive groups: 0

Topological Properties
Globularity: 0.0761374	Sterimol/B1: 2.51501	Sterimol/B2: 2.83558	Sterimol/B3: 4.41292
Sterimol/B4: 7.03385	Sterimol/L: 16.1663

Surface and Volume Properties
Accessible surface: 541.361	Positive charged surface: 219.986	Negative charged surface: 321.375	Volume: 286.75
Hydrophobic surface: 344.916	Hydrophilic surface: 196.445

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

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Parent related molecule:

MMs02057260
IFLAB-ZINC04517776