MMsINC Database Search


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

MMsINC code: MMs02962907

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC(=O)NC(CC)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S/c1-4-14(3)19-18(21)12-16(17-6-5-11-24-17)20-25(22,23)15-9-7-13(2)8-10-15/h5-11,14,16,20H,4,12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7944 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.12693	SlogP: 3.00792	Reactive groups: 0

Topological Properties
Globularity: 0.0975607	Sterimol/B1: 2.01101	Sterimol/B2: 4.42531	Sterimol/B3: 5.43026
Sterimol/B4: 5.76406	Sterimol/L: 17.1748

Surface and Volume Properties
Accessible surface: 616.723	Positive charged surface: 385.723	Negative charged surface: 231.001	Volume: 347.375
Hydrophobic surface: 474.799	Hydrophilic surface: 141.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.