MMsINC Database Search


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

MMsINC code: MMs01998343

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccc(cc2)CC)C(=O)C1C

InChI:

InChI=1/C16H20N2O3S/c1-4-12-5-7-13(8-6-12)17-14(19)9-18-15(20)10(2)22-11(3)16(18)21/h5-8,10-11H,4,9H2,1-3H3,(H,17,19)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4474 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.82514	SlogP: 2.06647	Reactive groups: 0

Topological Properties
Globularity: 0.0877486	Sterimol/B1: 3.39995	Sterimol/B2: 3.42642	Sterimol/B3: 4.57558
Sterimol/B4: 5.63963	Sterimol/L: 16.8692

Surface and Volume Properties
Accessible surface: 565.426	Positive charged surface: 348.54	Negative charged surface: 216.886	Volume: 300.5
Hydrophobic surface: 377.683	Hydrophilic surface: 187.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.