MMsINC Database Search


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

MMsINC code: MMs02933318

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

S=C/1N(NC(=C)\C\1=C/Nc1ccccc1O)c1ccccc1

InChI:

InChI=1/C17H15N3OS/c1-12-14(11-18-15-9-5-6-10-16(15)21)17(22)20(19-12)13-7-3-2-4-8-13/h2-11,18-19,21H,1H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.707 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -4.63486	SlogP: 3.5539	Reactive groups: 1

Topological Properties
Globularity: 0.0248456	Sterimol/B1: 2.32903	Sterimol/B2: 2.7484	Sterimol/B3: 3.48402
Sterimol/B4: 8.13177	Sterimol/L: 16.8512

Surface and Volume Properties
Accessible surface: 543.62	Positive charged surface: 282.984	Negative charged surface: 260.635	Volume: 295.25
Hydrophobic surface: 396.128	Hydrophilic surface: 147.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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.