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MMsINC code: MMs01267090

Type: Ionized
Formula: C₁₉H₁₆NO₅S₂-

SMILES:

s1cccc1S(=O)(=O)NC(CC(=O)[O-])c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C19H17NO5S2/c21-18(22)13-17(20-27(23,24)19-10-5-11-26-19)14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-12,17,20H,13H2,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4845 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.87669	SlogP: 2.7955	Reactive groups: 0

Topological Properties
Globularity: 0.138612	Sterimol/B1: 3.85541	Sterimol/B2: 5.08936	Sterimol/B3: 5.2713
Sterimol/B4: 5.70875	Sterimol/L: 16.1918

Surface and Volume Properties
Accessible surface: 624.171	Positive charged surface: 275.837	Negative charged surface: 348.334	Volume: 349.625
Hydrophobic surface: 483.689	Hydrophilic surface: 140.482

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

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Parent related molecule:

MMs01267089
ENAMINE-ZINC02638198