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MMsINC code: MMs02109413

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccc(cc1)C#N)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O5S/c1-24-14-6-8-15(9-7-14)25(22,23)19-16(17(20)21)10-12-2-4-13(11-18)5-3-12/h2-9,16,19H,10H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1753 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.44938	SlogP: 1.54105	Reactive groups: 0

Topological Properties
Globularity: 0.288931	Sterimol/B1: 2.88111	Sterimol/B2: 2.9612	Sterimol/B3: 6.15771
Sterimol/B4: 7.68382	Sterimol/L: 13.3202

Surface and Volume Properties
Accessible surface: 532.54	Positive charged surface: 300.295	Negative charged surface: 232.245	Volume: 318.875
Hydrophobic surface: 305.34	Hydrophilic surface: 227.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02109414
KEYORGANICS-ZINC01406312