MMsINC Database Search


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

MMsINC code: MMs02656146

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S1CCN(C(=O)Nc2ccccc2OCC)C1c1ccncc1

InChI:

InChI=1/C17H19N3O2S/c1-2-22-15-6-4-3-5-14(15)19-17(21)20-11-12-23-16(20)13-7-9-18-10-8-13/h3-10,16H,2,11-12H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6249 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.231	SlogP: 3.8553	Reactive groups: 0

Topological Properties
Globularity: 0.209852	Sterimol/B1: 3.0234	Sterimol/B2: 3.68594	Sterimol/B3: 5.82478
Sterimol/B4: 7.92154	Sterimol/L: 13.731

Surface and Volume Properties
Accessible surface: 585.917	Positive charged surface: 407.614	Negative charged surface: 178.303	Volume: 313.75
Hydrophobic surface: 480.412	Hydrophilic surface: 105.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.