MMsINC Database Search


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

MMsINC code: MMs01053842

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H17N3O2S/c1-13-4-5-15(12-14(13)2)19-23(21,22)17-8-6-16(7-9-17)20-11-3-10-18-20/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.51 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.14847	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.149223	Sterimol/B1: 2.28792	Sterimol/B2: 3.15692	Sterimol/B3: 4.98531
Sterimol/B4: 8.55311	Sterimol/L: 15.0444

Surface and Volume Properties
Accessible surface: 557.888	Positive charged surface: 302.946	Negative charged surface: 254.942	Volume: 302.75
Hydrophobic surface: 444.105	Hydrophilic surface: 113.783

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:

Ions/Tautomers related molecules: no related molecules available.