MMsINC Database Search


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MMsINC code: MMs00489364

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0798 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.22061	SlogP: 0.795	Reactive groups: 0

Topological Properties
Globularity: 0.151098	Sterimol/B1: 3.28493	Sterimol/B2: 4.29178	Sterimol/B3: 4.87289
Sterimol/B4: 5.34046	Sterimol/L: 14.6304

Surface and Volume Properties
Accessible surface: 504.184	Positive charged surface: 224.6	Negative charged surface: 279.585	Volume: 254.625
Hydrophobic surface: 326.485	Hydrophilic surface: 177.699

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

search links for this molecule:

Parent related molecule:

MMs00489363
CHEMBLOCK-ZINC00051687