MMsINC Database Search


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

MMsINC code: MMs02012101

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C18H15N3OS/c22-17(20-15-9-5-2-6-10-15)13-23-18-19-12-11-16(21-18)14-7-3-1-4-8-14/h1-12H,13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2752 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -6.30249	SlogP: 3.8744	Reactive groups: 0

Topological Properties
Globularity: 0.00723792	Sterimol/B1: 2.54142	Sterimol/B2: 2.87512	Sterimol/B3: 3.32356
Sterimol/B4: 6.38441	Sterimol/L: 19.9863

Surface and Volume Properties
Accessible surface: 583.952	Positive charged surface: 327.41	Negative charged surface: 251.006	Volume: 305.375
Hydrophobic surface: 480.797	Hydrophilic surface: 103.155

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.