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MMsINC code: MMs02875785

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C16H18N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-10H,1-2,11-12H2,(H,17,19)(H,20,21)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.83711 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.2551	SlogP: 0.2939	Reactive groups: 0

Topological Properties
Globularity: 0.0734777	Sterimol/B1: 2.24831	Sterimol/B2: 2.52028	Sterimol/B3: 5.21182
Sterimol/B4: 6.82421	Sterimol/L: 19.0133

Surface and Volume Properties
Accessible surface: 582.469	Positive charged surface: 285.987	Negative charged surface: 296.482	Volume: 318.375
Hydrophobic surface: 275.976	Hydrophilic surface: 306.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02875784
PUBCHEM-ZINC02137210