MMsINC Database Search


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MMsINC code: MMs03039088

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(c1ccc(cc1)C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H13NO4S/c15-13(14(16)17)10-6-8-12(9-7-10)20(18,19)11-4-2-1-3-5-11/h1-9,13H,15H2,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1197 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.27064	SlogP: 0.3646	Reactive groups: 0

Topological Properties
Globularity: 0.138079	Sterimol/B1: 3.1057	Sterimol/B2: 3.44467	Sterimol/B3: 4.6489
Sterimol/B4: 6.03372	Sterimol/L: 14.0427

Surface and Volume Properties
Accessible surface: 490.665	Positive charged surface: 216.568	Negative charged surface: 274.097	Volume: 255.625
Hydrophobic surface: 297.246	Hydrophilic surface: 193.419

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

search links for this molecule:

Parent related molecule:

MMs03039087
PUBCHEM-ZINC03676952