MMsINC Database Search


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MMsINC code: MMs03361766

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(17)12-8-4-5-9-13(12)15-20(18,19)10-11-6-2-1-3-7-11/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)=26.5424 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.22061	SlogP: 1.2584	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 3.06839	Sterimol/B2: 3.60589	Sterimol/B3: 4.73753
Sterimol/B4: 5.29077	Sterimol/L: 13.8347

Surface and Volume Properties
Accessible surface: 477.115	Positive charged surface: 217.815	Negative charged surface: 259.3	Volume: 254.125
Hydrophobic surface: 341.641	Hydrophilic surface: 135.474

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:

MMs03361765
PUBCHEM-ZINC05729542