MMsINC Database Search


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

MMsINC code: MMs02707854

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC(C)C)=O)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C16H20N2O3S/c1-9(2)8-21-15(20)13-10(3)17-16(22)18-14(13)11-4-6-12(19)7-5-11/h4-7,9,14,19H,8H2,1-3H3,(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)=39.4483 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.103	SlogP: 2.4797	Reactive groups: 0

Topological Properties
Globularity: 0.172524	Sterimol/B1: 2.1653	Sterimol/B2: 2.50414	Sterimol/B3: 5.25212
Sterimol/B4: 9.76426	Sterimol/L: 14.8209

Surface and Volume Properties
Accessible surface: 547.152	Positive charged surface: 321.828	Negative charged surface: 225.324	Volume: 301.75
Hydrophobic surface: 319.388	Hydrophilic surface: 227.764

Pharmacophoric Properties
Hydrogen bond donors: 3	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.