MMsINC Database Search


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

MMsINC code: MMs00985690

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCCC

InChI:

InChI=1/C18H24N2O4S/c1-4-5-10-19-17(21)12-25(22,23)11-16-14(3)24-18(20-16)15-9-7-6-8-13(15)2/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3106 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -5.1268	SlogP: 3.05594	Reactive groups: 0

Topological Properties
Globularity: 0.0503901	Sterimol/B1: 3.42803	Sterimol/B2: 3.97592	Sterimol/B3: 4.38857
Sterimol/B4: 6.27873	Sterimol/L: 21.4874

Surface and Volume Properties
Accessible surface: 670.125	Positive charged surface: 437.712	Negative charged surface: 232.412	Volume: 347.125
Hydrophobic surface: 535.277	Hydrophilic surface: 134.848

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.