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MMsINC code: MMs00427034

Type: Neutral
Formula: C₂₀H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)Nc1ccccc1)/C#N

InChI:

InChI=1/C20H15N3O4S/c21-13-15(20(24)23-16-4-2-1-3-5-16)12-17-8-11-19(27-17)14-6-9-18(10-7-14)28(22,25)26/h1-12H,(H,23,24)(H2,22,25,26)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2698 kcal/mol

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -6.62101	SlogP: 3.13968	Reactive groups: 0

Topological Properties
Globularity: 0.0872466	Sterimol/B1: 2.38298	Sterimol/B2: 3.32079	Sterimol/B3: 4.54247
Sterimol/B4: 10.472	Sterimol/L: 16.4948

Surface and Volume Properties
Accessible surface: 626.92	Positive charged surface: 321.269	Negative charged surface: 305.651	Volume: 347.75
Hydrophobic surface: 399.714	Hydrophilic surface: 227.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00427035
ASINEX-ZINC04996876