MMsINC Database Search


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

MMsINC code: MMs00499164

Type: Neutral
Formula: C₁₆H₂₃N₃O₃S

SMILES:

S=C(Nc1ccc(OCC)cc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H23N3O3S/c1-3-21-14-7-5-13(6-8-14)17-15(23)18-9-11-19(12-10-18)16(20)22-4-2/h5-8H,3-4,9-12H2,1-2H3,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8818 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -3.77282	SlogP: 2.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0251227	Sterimol/B1: 3.27206	Sterimol/B2: 3.39515	Sterimol/B3: 3.60654
Sterimol/B4: 5.45846	Sterimol/L: 20.8225

Surface and Volume Properties
Accessible surface: 621.952	Positive charged surface: 444.681	Negative charged surface: 177.271	Volume: 321
Hydrophobic surface: 473.915	Hydrophilic surface: 148.037

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.