MMsINC Database Search


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MMsINC code: MMs02633844

Type: Tautomer
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(C1C(C)=C(N(Cc2ccccc2)C1=N)C)c1ncccc1

InChI:

InChI=1/C18H19N3O2S/c1-13-14(2)21(12-15-8-4-3-5-9-15)18(19)17(13)24(22,23)16-10-6-7-11-20-16/h3-11,17,19H,12H2,1-2H3/b19-18-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2972 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.35845	SlogP: 3.27727	Reactive groups: 0

Topological Properties
Globularity: 0.138916	Sterimol/B1: 2.07279	Sterimol/B2: 3.08207	Sterimol/B3: 4.71155
Sterimol/B4: 9.61139	Sterimol/L: 13.9588

Surface and Volume Properties
Accessible surface: 542.947	Positive charged surface: 322.141	Negative charged surface: 220.806	Volume: 320.875
Hydrophobic surface: 443.65	Hydrophilic surface: 99.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02633842
PUBCHEM-ZINC00120835