MMsINC Database Search


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

MMsINC code: MMs02370749

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

S1C(C)C(=O)N=C1c1ccncc1

InChI:

InChI=1/C9H8N2OS/c1-6-8(12)11-9(13-6)7-2-4-10-5-3-7/h2-6H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2254 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -2.43762	SlogP: 1.4901	Reactive groups: 0

Topological Properties
Globularity: 0.0381343	Sterimol/B1: 2.43896	Sterimol/B2: 3.18556	Sterimol/B3: 3.58888
Sterimol/B4: 4.49852	Sterimol/L: 11.9158

Surface and Volume Properties
Accessible surface: 375.585	Positive charged surface: 230.151	Negative charged surface: 145.435	Volume: 174.625
Hydrophobic surface: 238.724	Hydrophilic surface: 136.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.