MMsINC Database Search


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

MMsINC code: MMs00239794

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccccc1OC

InChI:

InChI=1/C18H17N3O2S/c1-23-16-9-3-2-8-15(16)21-17-14(7-4-10-19-17)18(22)20-12-13-6-5-11-24-13/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.023 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.8294	SlogP: 4.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0238053	Sterimol/B1: 2.35687	Sterimol/B2: 2.82988	Sterimol/B3: 4.3082
Sterimol/B4: 9.44695	Sterimol/L: 18.0204

Surface and Volume Properties
Accessible surface: 603.693	Positive charged surface: 370.227	Negative charged surface: 233.466	Volume: 317.5
Hydrophobic surface: 547.475	Hydrophilic surface: 56.218

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.