MMsINC Database Search


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MMsINC code: MMs00182815

Type: Tautomer
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(CC(=O)N\N=C/c1ccc(OC)cc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H17N3O2S/c1-24-16-9-6-14(7-10-16)12-20-22-18(23)13-25-19-11-8-15-4-2-3-5-17(15)21-19/h2-12H,13H2,1H3,(H,22,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.905 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.53617	SlogP: 3.4858	Reactive groups: 0

Topological Properties
Globularity: 0.0191402	Sterimol/B1: 2.52027	Sterimol/B2: 2.71865	Sterimol/B3: 3.05595
Sterimol/B4: 8.89716	Sterimol/L: 17.3595

Surface and Volume Properties
Accessible surface: 628.762	Positive charged surface: 372.401	Negative charged surface: 250.38	Volume: 329.625
Hydrophobic surface: 481.501	Hydrophilic surface: 147.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00182814
ASINEX-ZINC00825634