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MMsINC code: MMs01843546

Type: Neutral
Formula: C₁₅H₁₇NO₆S

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5731 kcal/mol

Physical Properties
Molecular Weight: 339.368 g/mol	logS: -2.13833	SlogP: 1.69828	Reactive groups: 0

Topological Properties
Globularity: 0.141649	Sterimol/B1: 3.43768	Sterimol/B2: 4.62508	Sterimol/B3: 5.15493
Sterimol/B4: 5.84784	Sterimol/L: 14.5935

Surface and Volume Properties
Accessible surface: 546.455	Positive charged surface: 272.202	Negative charged surface: 274.253	Volume: 292.375
Hydrophobic surface: 257.609	Hydrophilic surface: 288.846

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01843547
IBS-ZINC02362168