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MMsINC code: MMs03303564

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

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

InChI:

InChI=1/C16H17NO4S/c1-11-3-7-13(8-4-11)15(16(18)19)17-22(20,21)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9826 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.19489	SlogP: 1.16844	Reactive groups: 0

Topological Properties
Globularity: 0.0658039	Sterimol/B1: 3.42302	Sterimol/B2: 3.89264	Sterimol/B3: 4.36547
Sterimol/B4: 5.60918	Sterimol/L: 16.6755

Surface and Volume Properties
Accessible surface: 541.359	Positive charged surface: 267.408	Negative charged surface: 273.951	Volume: 289.875
Hydrophobic surface: 407.662	Hydrophilic surface: 133.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03303563
PUBCHEM-ZINC05546198