MMsINC Database Search


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

MMsINC code: MMs00629729

Type: Neutral
Formula: C₁₆H₂₃N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)N1CCN(CC1)CCO

InChI:

InChI=1/C16H23N3O3S/c1-22-15(21)12-13-2-4-14(5-3-13)17-16(23)19-8-6-18(7-9-19)10-11-20/h2-5,20H,6-12H2,1H3,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.941 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -3.06317	SlogP: 0.70877	Reactive groups: 1

Topological Properties
Globularity: 0.0388187	Sterimol/B1: 2.51238	Sterimol/B2: 2.51786	Sterimol/B3: 4.55435
Sterimol/B4: 5.93264	Sterimol/L: 20.0905

Surface and Volume Properties
Accessible surface: 610.343	Positive charged surface: 463.295	Negative charged surface: 147.048	Volume: 322.25
Hydrophobic surface: 461.016	Hydrophilic surface: 149.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00629730
CHEMBRIDGE-ZINC00477294