MMsINC Database Search


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

MMsINC code: MMs02574312

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCCc2ccccc2)cc1)\NC

InChI:

InChI=1/C17H19N3OS/c1-18-17(22)20-19-13-15-7-9-16(10-8-15)21-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H2,18,20,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1784 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -4.78919	SlogP: 3.14717	Reactive groups: 0

Topological Properties
Globularity: 0.0281871	Sterimol/B1: 2.64955	Sterimol/B2: 3.61766	Sterimol/B3: 3.61774
Sterimol/B4: 7.81433	Sterimol/L: 19.1399

Surface and Volume Properties
Accessible surface: 612.263	Positive charged surface: 379.896	Negative charged surface: 232.366	Volume: 313.625
Hydrophobic surface: 483.764	Hydrophilic surface: 128.499

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.