MMsINC Database Search


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

MMsINC code: MMs02659474

Type: Neutral
Formula: C₉H₁₁N₃OS

SMILES:

S=C(Nc1ccc(N)cc1)NC(=O)C

InChI:

InChI=1/C9H11N3OS/c1-6(13)11-9(14)12-8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4072 kcal/mol

Physical Properties
Molecular Weight: 209.273 g/mol	logS: -2.7787	SlogP: 1.1017	Reactive groups: 0

Topological Properties
Globularity: 0.0235904	Sterimol/B1: 2.82337	Sterimol/B2: 2.86297	Sterimol/B3: 3.73846
Sterimol/B4: 4.03578	Sterimol/L: 14.0801

Surface and Volume Properties
Accessible surface: 411.668	Positive charged surface: 249.055	Negative charged surface: 162.613	Volume: 192
Hydrophobic surface: 225.06	Hydrophilic surface: 186.608

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.