MMsINC Database Search


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MMsINC code: MMs00490533

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.218 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.78244	SlogP: 0.63449	Reactive groups: 0

Topological Properties
Globularity: 0.235911	Sterimol/B1: 3.48097	Sterimol/B2: 4.31402	Sterimol/B3: 4.71875
Sterimol/B4: 5.37601	Sterimol/L: 12.9305

Surface and Volume Properties
Accessible surface: 486.797	Positive charged surface: 255.095	Negative charged surface: 231.702	Volume: 292.625
Hydrophobic surface: 337.837	Hydrophilic surface: 148.96

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:

MMs00490532
CHEMBLOCK-ZINC00053904