MMsINC Database Search


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MMsINC code: MMs00165568

Type: Ionized
Formula: C₁₆H₁₅N₂O₆S₂-

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O6S2/c19-15(17-12-3-1-2-11(8-12)16(20)21)14-9-13(10-25-14)26(22,23)18-4-6-24-7-5-18/h1-3,8-10H,4-7H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2177 kcal/mol

Physical Properties
Molecular Weight: 395.436 g/mol	logS: -3.59643	SlogP: 0.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0620106	Sterimol/B1: 3.31499	Sterimol/B2: 3.81418	Sterimol/B3: 5.58069
Sterimol/B4: 6.25513	Sterimol/L: 17.0148

Surface and Volume Properties
Accessible surface: 597.9	Positive charged surface: 299.077	Negative charged surface: 298.823	Volume: 325.625
Hydrophobic surface: 389.191	Hydrophilic surface: 208.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00165567
ASINEX-ZINC00792991