MMsINC Database Search


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

MMsINC code: MMs00618823

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H15N3OS/c1-10-5-7-12(8-6-10)14(19)18-15(20)17-13-11(2)4-3-9-16-13/h3-9H,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.316 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.50587	SlogP: 2.82524	Reactive groups: 0

Topological Properties
Globularity: 0.00454441	Sterimol/B1: 2.33704	Sterimol/B2: 2.51226	Sterimol/B3: 3.58299
Sterimol/B4: 5.32131	Sterimol/L: 17.2602

Surface and Volume Properties
Accessible surface: 523.184	Positive charged surface: 305.976	Negative charged surface: 217.207	Volume: 271.5
Hydrophobic surface: 413.547	Hydrophilic surface: 109.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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.