MMsINC Database Search


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

MMsINC code: MMs01376271

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1-c1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.233 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.42459	SlogP: 5.1105	Reactive groups: 0

Topological Properties
Globularity: 0.0280716	Sterimol/B1: 2.01814	Sterimol/B2: 3.88324	Sterimol/B3: 5.82549
Sterimol/B4: 7.84475	Sterimol/L: 15.5044

Surface and Volume Properties
Accessible surface: 570.111	Positive charged surface: 325.791	Negative charged surface: 239.197	Volume: 311.75
Hydrophobic surface: 515.375	Hydrophilic surface: 54.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.