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MMsINC code: MMs00485643

Type: Ionized
Formula: C₁₃H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6984 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -2.31656	SlogP: -0.452	Reactive groups: 0

Topological Properties
Globularity: 0.125468	Sterimol/B1: 3.13827	Sterimol/B2: 4.14573	Sterimol/B3: 4.70777
Sterimol/B4: 5.26165	Sterimol/L: 15.0185

Surface and Volume Properties
Accessible surface: 505.483	Positive charged surface: 269.454	Negative charged surface: 236.03	Volume: 266.875
Hydrophobic surface: 316.659	Hydrophilic surface: 188.824

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

MMs00485642
CHEMBLOCK-ZINC00031349