MMsINC Database Search


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MMsINC code: MMs00077834

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-22-14-7-9-15(10-8-14)23(20,21)17(12-16(18)19)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1946 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.37301	SlogP: 0.9024	Reactive groups: 0

Topological Properties
Globularity: 0.13096	Sterimol/B1: 2.20323	Sterimol/B2: 4.13299	Sterimol/B3: 4.81029
Sterimol/B4: 6.98063	Sterimol/L: 16.0172

Surface and Volume Properties
Accessible surface: 535.821	Positive charged surface: 302.78	Negative charged surface: 233.041	Volume: 298.875
Hydrophobic surface: 407.527	Hydrophilic surface: 128.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00077833
ASINEX-ZINC00118554