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MMsINC code: MMs01427114

Type: Ionized
Formula: C₁₅H₁₃N₂O₆S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)c2cc(O)ccc2)cc1

InChI:

InChI=1/C15H14N2O6S/c16-24(21,22)13-6-4-11(5-7-13)17-14(19)9-23-15(20)10-2-1-3-12(18)8-10/h1-8H,9H2,(H4,16,17,18,19,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9176 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.65209	SlogP: 1.1593	Reactive groups: 0

Topological Properties
Globularity: 0.00877461	Sterimol/B1: 2.5699	Sterimol/B2: 2.80502	Sterimol/B3: 3.40526
Sterimol/B4: 6.01809	Sterimol/L: 19.7416

Surface and Volume Properties
Accessible surface: 582.777	Positive charged surface: 278.69	Negative charged surface: 304.087	Volume: 292.75
Hydrophobic surface: 343.108	Hydrophilic surface: 239.669

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01427113
ENAMINE-ZINC03413097