MMsINC Database Search


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

MMsINC code: MMs01998263

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccc(cc2)CCCC)C(=O)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.995 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -5.20116	SlogP: 2.06967	Reactive groups: 0

Topological Properties
Globularity: 0.048492	Sterimol/B1: 2.93432	Sterimol/B2: 3.60303	Sterimol/B3: 4.73506
Sterimol/B4: 5.53755	Sterimol/L: 18.4231

Surface and Volume Properties
Accessible surface: 580.064	Positive charged surface: 374.704	Negative charged surface: 205.36	Volume: 302.5
Hydrophobic surface: 406.598	Hydrophilic surface: 173.466

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.