MMsINC Database Search


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

MMsINC code: MMs01266303

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)Nc1ccccc1OC)=O

InChI:

InChI=1/C18H19NO4S/c1-22-14-8-4-3-7-13(14)19-17(20)11-23-18(21)16-10-12-6-2-5-9-15(12)24-16/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2977 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.7089	SlogP: 3.43094	Reactive groups: 0

Topological Properties
Globularity: 0.0160129	Sterimol/B1: 2.45578	Sterimol/B2: 2.55828	Sterimol/B3: 3.68808
Sterimol/B4: 6.78473	Sterimol/L: 19.3731

Surface and Volume Properties
Accessible surface: 610.298	Positive charged surface: 413.964	Negative charged surface: 196.334	Volume: 320.125
Hydrophobic surface: 519.456	Hydrophilic surface: 90.842

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.