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MMsINC code: MMs02670117

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O5S/c1-18(2)24(22,23)14-5-3-4-12(10-14)15(19)17-13-8-6-11(7-9-13)16(20)21/h3-10H,1-2H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4858 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.49828	SlogP: 0.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0758465	Sterimol/B1: 2.22615	Sterimol/B2: 2.74141	Sterimol/B3: 4.79263
Sterimol/B4: 7.31226	Sterimol/L: 17.2657

Surface and Volume Properties
Accessible surface: 566.019	Positive charged surface: 301.024	Negative charged surface: 264.996	Volume: 305.125
Hydrophobic surface: 372.736	Hydrophilic surface: 193.283

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:

MMs02670116
PUBCHEM-ZINC00386211