MMsINC Database Search


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MMsINC code: MMs02006396

Type: Ionized
Formula: C₁₆H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(11-16(18)19)12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0087 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.17935	SlogP: 0.9503	Reactive groups: 0

Topological Properties
Globularity: 0.175844	Sterimol/B1: 3.29312	Sterimol/B2: 4.81982	Sterimol/B3: 4.97486
Sterimol/B4: 5.29615	Sterimol/L: 15.223

Surface and Volume Properties
Accessible surface: 519.642	Positive charged surface: 298.028	Negative charged surface: 221.614	Volume: 296.75
Hydrophobic surface: 359.249	Hydrophilic surface: 160.393

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:

MMs02006395
IFLAB-ZINC03893109