MMsINC Database Search


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

MMsINC code: MMs00606551

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(OCC)ccc1

InChI:

InChI=1/C16H20N2O3S/c1-4-20-12-8-6-7-11(9-12)14-13(15(19)21-5-2)10(3)17-16(22)18-14/h6-9,14H,4-5H2,1-3H3,(H2,17,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9334 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.439	SlogP: 2.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0991559	Sterimol/B1: 3.56746	Sterimol/B2: 3.76925	Sterimol/B3: 5.308
Sterimol/B4: 5.83776	Sterimol/L: 14.9312

Surface and Volume Properties
Accessible surface: 553.906	Positive charged surface: 340.333	Negative charged surface: 213.573	Volume: 303.625
Hydrophobic surface: 372.826	Hydrophilic surface: 181.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.