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MMsINC code: MMs02351697

Type: Ionized
Formula: C₁₂H₁₅N₂O₆S-

SMILES:

S(=O)(=O)(NC(C(=O)NCC(=O)[O-])CO)c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O6S/c1-8-2-4-9(5-3-8)21(19,20)14-10(7-15)12(18)13-6-11(16)17/h2-5,10,14-15H,6-7H2,1H3,(H,13,18)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1274 kcal/mol

Physical Properties
Molecular Weight: 315.326 g/mol	logS: -1.9231	SlogP: -2.49968	Reactive groups: 0

Topological Properties
Globularity: 0.145682	Sterimol/B1: 3.34142	Sterimol/B2: 3.38779	Sterimol/B3: 3.93414
Sterimol/B4: 7.32917	Sterimol/L: 13.7744

Surface and Volume Properties
Accessible surface: 523.285	Positive charged surface: 269.989	Negative charged surface: 253.296	Volume: 267.25
Hydrophobic surface: 294.011	Hydrophilic surface: 229.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02351696
NCID-ZINC01728287