MMsINC Database Search


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

MMsINC code: MMs02522131

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C)CC

InChI:

InChI=1/C16H22N2O4S/c1-3-23(21,22)18-9-7-13(8-10-18)16(20)17-15-6-4-5-14(11-15)12(2)19/h4-6,11,13H,3,7-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5148 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.41935	SlogP: 1.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0621515	Sterimol/B1: 2.50066	Sterimol/B2: 2.6754	Sterimol/B3: 4.74613
Sterimol/B4: 7.15436	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 584.265	Positive charged surface: 364.009	Negative charged surface: 220.256	Volume: 313.5
Hydrophobic surface: 428.342	Hydrophilic surface: 155.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.