MMsINC Database Search


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

MMsINC code: MMs02686648

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3OS/c1-12-8-9-13(18-20-14-5-2-3-6-15(14)21-18)11-16(12)22-19(23)17-7-4-10-24-17/h2-11H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9388 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.42737	SlogP: 4.85212	Reactive groups: 0

Topological Properties
Globularity: 0.00796351	Sterimol/B1: 2.44776	Sterimol/B2: 2.51008	Sterimol/B3: 2.86532
Sterimol/B4: 9.0872	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 587.026	Positive charged surface: 297.066	Negative charged surface: 289.96	Volume: 313.125
Hydrophobic surface: 520.326	Hydrophilic surface: 66.7

Pharmacophoric Properties
Hydrogen bond donors: 3	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.