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MMsINC code: MMs01843549

Type: Ionized
Formula: C₁₅H₁₅NO₆S-2

SMILES:

S(=O)(=O)(C(C(CCC(=O)[O-])CCC(=O)[O-])C#N)c1ccccc1

InChI:

InChI=1/C15H17NO6S/c16-10-13(23(21,22)12-4-2-1-3-5-12)11(6-8-14(17)18)7-9-15(19)20/h1-5,11,13H,6-9H2,(H,17,18)(H,19,20)/p-2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6521 kcal/mol

Physical Properties
Molecular Weight: 337.352 g/mol	logS: -2.65923	SlogP: -0.971116	Reactive groups: 0

Topological Properties
Globularity: 0.112467	Sterimol/B1: 3.92116	Sterimol/B2: 4.69331	Sterimol/B3: 5.3148
Sterimol/B4: 6.78169	Sterimol/L: 14.7383

Surface and Volume Properties
Accessible surface: 551.773	Positive charged surface: 234.255	Negative charged surface: 317.518	Volume: 291.875
Hydrophobic surface: 263.655	Hydrophilic surface: 288.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01843548
IBS-ZINC02362170