MMsINC Database Search


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

MMsINC code: MMs00239800

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccc(cc1C)C

InChI:

InChI=1/C19H19N3OS/c1-13-7-8-17(14(2)11-13)22-18-16(6-3-9-20-18)19(23)21-12-15-5-4-10-24-15/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5521 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.41341	SlogP: 4.69994	Reactive groups: 0

Topological Properties
Globularity: 0.0245791	Sterimol/B1: 3.32772	Sterimol/B2: 3.8698	Sterimol/B3: 4.3207
Sterimol/B4: 6.30141	Sterimol/L: 18.9401

Surface and Volume Properties
Accessible surface: 612.049	Positive charged surface: 357.812	Negative charged surface: 254.237	Volume: 327.875
Hydrophobic surface: 563.839	Hydrophilic surface: 48.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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.