MMsINC Database Search


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

MMsINC code: MMs00618601

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15N3OS/c1-12-6-5-11-19-16(12)20-18(23)21-17(22)15-10-4-8-13-7-2-3-9-14(13)15/h2-11H,1H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.23 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -5.90983	SlogP: 3.67002	Reactive groups: 0

Topological Properties
Globularity: 0.00264383	Sterimol/B1: 2.53106	Sterimol/B2: 2.61855	Sterimol/B3: 3.12505
Sterimol/B4: 6.83424	Sterimol/L: 16.935

Surface and Volume Properties
Accessible surface: 555.331	Positive charged surface: 307.319	Negative charged surface: 237.502	Volume: 300.25
Hydrophobic surface: 455.518	Hydrophilic surface: 99.813

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.