MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02633846

Type: Tautomer
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(c1c(C)c(n(Cc2ccccc2)c1N)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/h3-11H,12,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.931 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.01368	SlogP: 3.22964	Reactive groups: 0

Topological Properties
Globularity: 0.0952512	Sterimol/B1: 2.26921	Sterimol/B2: 3.43887	Sterimol/B3: 4.78926
Sterimol/B4: 7.15943	Sterimol/L: 16.0733

Surface and Volume Properties
Accessible surface: 556.154	Positive charged surface: 316.983	Negative charged surface: 239.171	Volume: 320.25
Hydrophobic surface: 451.859	Hydrophilic surface: 104.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02633842
PUBCHEM-ZINC00120835