MMsINC Database Search


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

MMsINC code: MMs00133323

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

S(CC(=O)N1CCCCC1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H21N3OS/c1-19-15(14-8-4-2-5-9-14)12-18-17(19)22-13-16(21)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8812 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -4.72216	SlogP: 3.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0200055	Sterimol/B1: 2.15056	Sterimol/B2: 2.941	Sterimol/B3: 3.18502
Sterimol/B4: 6.34744	Sterimol/L: 18.7252

Surface and Volume Properties
Accessible surface: 573.518	Positive charged surface: 403.976	Negative charged surface: 169.543	Volume: 312.75
Hydrophobic surface: 491.016	Hydrophilic surface: 82.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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.