MMsINC Database Search


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

MMsINC code: MMs01589697

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(Oc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H23NO4S/c1-5-22-14-6-8-15(9-7-14)23-16-10-12-17(13-11-16)24(20,21)19-18(2,3)4/h6-13,19H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2126 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -4.36479	SlogP: 3.9544	Reactive groups: 0

Topological Properties
Globularity: 0.047308	Sterimol/B1: 3.36249	Sterimol/B2: 3.40462	Sterimol/B3: 4.44349
Sterimol/B4: 5.21919	Sterimol/L: 19.587

Surface and Volume Properties
Accessible surface: 602.91	Positive charged surface: 372.627	Negative charged surface: 230.283	Volume: 331.375
Hydrophobic surface: 454.344	Hydrophilic surface: 148.566

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.