MMsINC Database Search


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

MMsINC code: MMs00165105

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-14-6-8-17(9-7-14)25(22,23)20-10-2-4-15(13-20)18(21)19-12-16-5-3-11-24-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0947 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.77326	SlogP: 2.57152	Reactive groups: 0

Topological Properties
Globularity: 0.119465	Sterimol/B1: 2.16206	Sterimol/B2: 3.88381	Sterimol/B3: 4.59208
Sterimol/B4: 8.9984	Sterimol/L: 15.797

Surface and Volume Properties
Accessible surface: 613.702	Positive charged surface: 355.578	Negative charged surface: 258.124	Volume: 335
Hydrophobic surface: 499.31	Hydrophilic surface: 114.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.